Table S1.
Pharmacokinetic property predictions for all compounds
Herb MOL_ID molecule_name ob mw drug-lik
eness
inchikey GRR.1 MOL000029 beta-Humulene 26.87 204.390 0.0612 HAVYZK
HVTLAP DZ-PPGM XFKZSA-N
GRR.2 MOL000035 beta-Selinene 24.39 204.390 0.0811 YOVSPT NQHMDJ AG-QLFB SQMISA-N
GRR.3 MOL000036 beta-caryophyllene 29.70 204.390 0.0899 NPNUFJA VOOONJ E-GFUGX AQUSA-N
GRR.4 MOL000066 alloaromadedrene 53.46 204.390 0.1041 ITYNGVS TWVVPIC -PDWCTO EPSA-N
GRR.5 MOL000069 palmitic acid 19.30 256.480 0.0986 IPCSVZSS VZVIGE-UHFFFAO YSA-N GRR.6 MOL000269 Elemicin 21.94 208.280 0.0609 BPLQKQ
KXWHCZ SS-UHFFF AOYSA-N
GRR.7 MOL000358 beta-sitosterol 36.91 414.790 0.7512 KZJWDP NRJALLN S-VJSFXX LFSA-N GRR.8 MOL000422 kaempferol 41.88 286.250 0.2407 IYRMWM
YZSQPJK C-UHFFF AOYSA-N
GRR.10 MOL000628 darutoside 21.32 574.930 0.6300 VWDLOX MZIGUB KM-CQJG LIEWSA-N
GRR.11 MOL000676 DBP 64.54 278.380 0.1341 DOIRQSB PFJWKBE -UHFFFA OYSA-N GRR.12 MOL000749 Linoleic 41.90 280.500 0.1447 OYHQOL
UKZRVU RQ-AVQ MFFATS A-N GRR.13 MOL000787 Fumarine 59.26 353.400 0.8269 GPTFURB
XHJWNH R-UHFFF AOYSA-N
GRR.14 MOL000864 MYS 13.98 212.470 0.0492 YCOZIPA WZNQLM R-UHFFF AOYSA-N
GRR.15 MOL000874 paeonol 28.79 166.190 0.0392 UILPJVPS NHJFIK-U HFFFAOY SA-N GRR.16 MOL000879 methyl palmitate 18.09 270.510 0.1159 FLIACVV
OZYBSBS -UHFFFA OYSA-N GRR.17 MOL000886 tetradecane 15.94 198.440 0.0393 BGHCVCJ
VXZWKC C-UHFFF AOYSA-N
GRR.19 MOL000935 Hepanal 53.83 204.390 0.1040 SPCXZDD GSGTVA W-XIDUG BJDSA-N
GRR.20 MOL000942 (1R,4S,4aR,8aR)-4-isopropyl-1,6-dimet hyl-3,4,4a,7,8,8a-he xahydro-2H-naphth alen-1-ol
31.67 222.410 0.0931 LHYHMM RYTDAR SZ-BYNS BNAKSA-N
GRR.21 MOL000968 beta-Bisabolene 29.59 204.390 0.0552 XZRVRY FILCSYSP -HNNXB MFYSA-N GRR.22 MOL001212 Loxanol V 14.19 214.440 0.0517 HLZKNK
RTKFSKG Z-UHFFF AOYSA-N GRR.23 MOL001218 Pisol 18.50 186.380 0.0328 LQZZUXJ YWNFBM V-UHFFF AOYSA-N
GRR.24 MOL001312 9-HEXADECENOI C ACID
35.78 254.460 0.1000 SECPZKH BENQXJG -BQYQJA HWSA-N GRR.25 MOL001392 Methyl myristate 19.68 242.450 0.0796 ZAZKJZB WRNNLD S-UHFFF AOYSA-N
GRR.26 MOL001396 PENTADECYLIC ACID
GRR.27 MOL001641 METHYL LINOLEATE
41.93 294.530 0.1671 WTTJVIN HCBCLG X-NQLNT KRDSA-N
GRR.28 MOL001706 2,6-dimethyl-3,7-oc tadiene-2,6-diol
52.40 170.280 0.0311 QEOHJV NDENHR CH-VQCY PWCPSA-N
GRR.29 MOL001738 MLI 21.69 104.070 0.0092 OFOBLE OULBTS OW-UHFF FAOYSA-N
GRR.30 MOL001817 Methyl stearate 16.80 298.570 0.1634 HPEUJPJ OZXNMS J-UHFFFA OYSA-N GRR.31 MOL001818 Methyl
palmitelaidate
34.61 268.490 0.1175 IZFGRAG OVZCUF B-CMDG GOBGSA-N
GRR.32 MOL001819 METHYL PENTADECANO ATE
18.82 256.480 0.0965 XIUXKAZ JZFLLDQ-UHFFFAO YSA-N GRR.33 MOL001949 panaxynol 42.44 244.410 0.0978 UGJAEDF
OKNAMQ D-QXPKX GMISA-N
GRR.34 MOL001965 Dauricine (8CI) 23.65 624.840 0.3698 AQASRZ OCERRG BL-ROJL CIKYSA-N
GRR.35 MOL002121 (1S,4E,8E,10R)-4,8 ,11,11-tetramethylb icyclo[8.1.0]undeca -4,8-diene
GRR.36 MOL002136 neocnidilide 83.83 194.300 0.0653 UPJFTVF LSIQQAV -ONGXEE ELSA-N GRR.37 MOL002137 OCT 29.72 114.260 0.0073 TVMXDC
GIABBOF Y-UHFFF AOYSA-N
GRR.38 MOL002307 20-Hexadecanoylin genol
28.20 586.940 0.6830 DSTCZBG JCUOFLM -SXNKAR FESA-N
GRR.39 MOL002312 [(3S,4R,5R)-5-[[(2 R,3S,4S,5R,6S)-6-( 2-acetyl-5-methoxy phenoxy)-3,4,5-trih ydroxyoxan-2-yl]m ethoxy]-3,4-dihydr oxyoxolan-3-yl]met hyl
3,4,5-trihydroxyben zoate
5.61 612.590 0.6343 QNVPMK AFCVXM FH-NDDH QHNUSA-N
GRR.40 MOL002323 L-Adenosine 18.06 267.280 0.1788 OIRDTQY FTABQO Q-DEGSG YPDSA-N
GRR.41 MOL002377 Kaempferol-3-arab ofuranoside
GRR.42 MOL002526 3691-11-0 23.66 204.390 0.0722 YHAJBL WYOIUH HM-GUT XKFCHS A-N GRR.43 MOL002669 Campesteryl
ferulate
22.10 576.940 0.5924 SWIWTAJ TJOYCTB -WNUOV GGOSA-N GRR.44 MOL002879 Diop 43.59 390.620 0.3925 IJFPVINA
QGWBRJ-UHFFFAO YSA-N GRR.45 MOL003346 Psuedohypericin 16.94 520.460 0.0736 YXBUQQ
DFTYOH QI-UHFFF AOYSA-N
GRR.46 MOL003648 Inermin 65.83 284.280 0.5375 HUKSJTU USUGIDC -BDJLRT HQSA-N GRR.47 MOL003845 Folinic acid 23.60 473.500 0.7401 WGEMO DLYPVOI IW-QWH CGFSZSA -N
GRR.48 MOL003902 methyl
(Z)-icos-11-enoate
29.49 324.610 0.2259 RBKMRG OHCLRT LZ-KHPP LWFESA-N
GRR.49 MOL004100 N-Salicylidene-sali cylamine
95.46 227.280 0.1093 UASXFK HZBZLKL Y-DHDCS XOGSA-N
GRR.51 MOL004237 δ-elemene 25.99 204.390 0.0602 MXDMET WAEGIF OE-HUUC EWRRSA-N
GRR.52 MOL004275 (1R,4E,7E,11R)-1, 5,9,9-tetramethyl-1 2-oxabicyclo[9.1.0] dodeca-4,7-diene
23.66 220.390 0.0968 RKQDKX OBRXTSF S-UOAUI WSESA-N
GRR.53 MOL004492 Chrysanthemaxanth in
38.72 584.960 0.5835 JRHJXXL CNATYL S-HYHFC DFPSA-N GRR.54 MOL004498 12-O-Nicotinoyliso
lineolone
20.70 469.630 0.8341 OQFVSK GDZKMZ EH-WCY OEAGXS A-N GRR.55 MOL004647 TDA 22.32 214.390 0.0541 SZHOJFH
SIKHZHA -UHFFFA OYSA-N GRR.56 MOL005155 ginsenoside Ro_qt 17.62 455.770 0.7586 MIJYXUL
NPSFWE K-CGXH KNHBSA-N
GRR.57 MOL005269 (+)-Maalioxide 55.93 222.410 0.1270 PZKNYJ WHOZU WDF-OSR DXIQISA-N
GRR.59 MOL005271 1-HEXADECYNE 3.94 222.460 0.0630 UCIDYSL OTJMRA M-UHFFF AOYSA-N
GRR.60 MOL005272 13-Tetradecenyl acetate
36.76 254.460 0.1004 DZXBZP MJYIXTT I-UHFFFA OYSA-N GRR.61 MOL005273 16-Oxoseratenediol 15.10 456.780 0.7518 VNOKAW
VKCFUZ GK-PUFF NIGPSA-N
GRR.62 MOL005274 Neohexane 37.81 86.200 0.0066 HNRMPX KDFBEGF Z-UHFFF AOYSA-N
GRR.63 MOL005275 2,3,4-Trimethyldec ane
16.15 184.410 0.0304 YFHGNG NLIWGTT R-CHWS QXEVSA-N
GRR.64 MOL005276 2,3,8-Trimethyldec ane
5.51 184.410 0.0302 DXHBSD CNOWJB QW-CHW SQXEVS A-N GRR.65 MOL005277 2,6,10,15-tetrameth
ylheptadecane
13.73 296.650 0.1296 ZZEQNXP BKOFTB G-ACRUO GEOSA-N
GRR.66 MOL005278 2-METHYLTRIDE CANE
GRR.68 MOL005280 ginsenoside-Rh1_qt 20.13 476.820 0.7796 SHCBCK BYTHZQ GZ-AJZBJ TNWSA-N GRR.69 MOL005281
20(S)-Ginsenoside-Rh1
3.94 638.980 0.5726 RAQNTC RNSXYL AH-SLRR GMQASA -N GRR.70 MOL005282
20(S)-Ginsenoside-Rh1_qt
20.13 476.820 0.7800 SHCBCK BYTHZQ GZ-IQAB TIBQSA-N GRR.71 MOL005283
20(S)-ginsenoside-Rg2
10.09 785.140 0.2582 AGBCLJA HARWNL A-CBWW KSIWSA-N
GRR.72 MOL005284 (3S,5R,6S,8R,9R,1 0R,12R,13R,14R,1 7S)-17-[(2S)-2-hyd roxy-6-methylhept-5-en-2-yl]-4,4,8,10, 14-pentamethyl-2,3 ,5,6,7,9,11,12,13,15 ,16,17-dodecahydro -1H-cyclopenta[a]p henanthrene-3,6,12 -triol
20.13 476.820 0.7796 SHCBCK BYTHZQ GZ-CJPZE JHVSA-N
GRR.73 MOL005285 20(s)-protopanaxad iol
GRR.74 MOL005286 20(R)-ginsenoside Rg2
10.09 785.140 0.2588 AGBCLJA HARWNL A-LVJGB EOWSA-N GRR.75 MOL005287 20-(S)-Ginsenoside
-Rg3
13.69 785.140 0.2159 RWXIFX NRCLMQ CD-LYTH EZCASA-N
GRR.76 MOL005288 20-(S)-Ginsenoside -Rg3_qt
29.69 460.820 0.7707 PYXFVCF ISTUSOO-DCDFIXC CSA-N GRR.77 MOL005289 3,4-Dimethylheptan
e
46.67 128.290 0.0120 MAKRYG RRIKSDE S-RKDXN WHRSA-N GRR.78 MOL005290 3,5-Dimethyl-p-ani
sic acid
61.11 180.220 0.0473 WXVQUR JGDUNJC S-UHFFF AOYSA-N
GRR.79 MOL005291 3-O-beta-D-Glucur onopyranosyl gypsogenin
8.68 646.900 0.3245 NUSHOJS YOLRGA X-IIAUIHI BSA-N
GRR.80 MOL005292 3-O-beta-D-Glucur onopyranosyl gypsogenin_qt
23.72 470.760 0.7457 QMHCW DVPABY ZMC-YC AMUBHU SA-N
GRR.81 MOL005293 3-Ethyl-3-methylhe ptane
37.33 142.320 0.0177 HSOMNB KXPGCN BH-UHFF FAOYSA-N
GRR.83 MOL005295 3-methylundecane 6.57 170.380 0.0239 HTZWVZ NRDDOF EI-GFCC VEGCSA-N
GRR.84 MOL005296 4-Methyldodecane 6.39 184.410 0.0300 UZTXSM ATBUWD DZ-CYB MUJFWS A-N GRR.85 MOL005297 5-Isobutylnonane 6.08 184.410 0.0270 RCOXMO
QVMZTX OO-UHFF FAOYSA-N
GRR.86 MOL005298 5-heptadec-12-enyl resorcinol
3.29 346.610 0.3225 KDUIMXI NOLVPC T-AATRI KPKSA-N
GRR.87 MOL005299 5-methyl-tetradeca ne
16.15 212.470 0.0465 SQKZZFH VQCSUH Z-OAHLL OKOSA-N
GRR.88 MOL005300 6'-Malonylginsenos ide Rd1
6.70 1195.510 0.0268 NTYAVU NEPXGZ QJ-JPOZC NCBSA-N
GRR.89 MOL005301 6'-Malonylginsenos ide Rd1_qt1
29.69 460.820 0.7725 PYXFVCF ISTUSOO-BFYBINC JSA-N GRR.90 MOL005302 7-(beta-Xylosyl)ce
phalomannine
27.33 962.150 0.1747 ZVXASU NIAXYES J-CPMIRZ SNSA-N GRR.91 MOL005303 7-Tetradecyne 20.07 194.400 0.0399 AFNWSII
GRR.92 MOL005304 7alpha-L-Rhamnos yl-6-methoxylutcoli n
15.03 462.440 0.7868 UXCXDW DJBSJZO U-IOHFV GAQSA-N
GRR.93 MOL005305 Nepetin 26.75 316.280 0.3084 FHHSEFR SDKWJKJ -UHFFFA OYSA-N GRR.94 MOL005306 Acetal 26.40 118.200 0.0087 DHKHKX
VYLBGOI T-UHFFF AOYSA-N
GRR.95 MOL005307 Adenosine triphosphate
8.23 491.220 0.5781 VKYOVE AZNCJNG Q-HUEBK HCJSA-N
GRR.96 MOL005308 Aposiopolamine 66.65 271.340 0.2200 UPWMW FSEBOFT NA-SBAK FKMJSA-N
GRR.98 MOL005310 (4aS,6aR,6aS,6bR, 8aR,10S,12aR,14b R)-10-hydroxy-2,2, 6a,6b,9,9,12a-hepta methyl-1,3,4,5,6,6a ,7,8,8a,10,11,12,13, 14b-tetradecahydro picene-4a-carboxyli c acid
14.36 456.780 0.7559 MIJYXUL NPSFWE K-JZQYX DLISA-N
GRR.99 MOL005311 Argininyl-fructosyl -glucose
0.74 498.560 0.6188 NLEHZO MZLCBM KF-GOYI YKMHSA -N GRR.10
0
MOL005312 Argininyl-fructosyl -glucose_qt
11.25 336.400 0.2196 DLFIWFD ONDYZKI -BSPPWY PYSA-N
GRR.10 1
MOL005313 5-[(3aS,6R,6aR)-2-keto-1,3,3a,4,6,6a-h exahydrothieno[3,4 -d]imidazol-6-yl]va leric acid
75.75 244.350 0.0955 YBJHBA HKTGYV GT-ZXFL CMHBSA-N
GRR.10 2
GRR.10 3
MOL005315 (R)-()-Citronellal 50.78 154.280 0.0204 NEHNMF OYXAPH SD-SNVB AGLBSA-N
GRR.10 4
MOL005316 MAV 56.17 194.160 0.0551 AEMOLE FTQBMN LQ-BYHB OUFCSA-N
GRR.10 5
MOL005317 Deoxyharringtonin e
39.27 515.660 0.8116 WRCBXH DQHPUV HW-CDR KEARJSA -N
GRR.10 6
MOL005318 Dianthramine 40.45 289.260 0.1968 SVZLTRR SGWXPB L-UHFFF AOYSA-N
GRR.10 7
MOL005319 Ditertbutyl phthalate
43.67 278.380 0.1294 RYCNBIY TZSGSPI-UHFFFAO YSA-N GRR.10
8
MOL005320 arachidonate 45.57 304.520 0.2049 YZXBAPS DXZZRG B-CGRWF SSPSA-N
GRR.10 9
MOL005321 Frutinone A 65.90 264.240 0.3418 RFWULR HBGYKE EZ-UHFF FAOYSA-N
GRR.11 0
MOL005322 Gamma-Selinene 22.58 204.390 0.0809 RMZHSB MIZBMV MN-HUU CEWRRS A-N GRR.11
1
GRR.11 2
MOL005324 ginsenoside La_qt 15.70 458.800 0.7794 XSFXFJM BHIGYOZ -KMPFTH CMSA-N GRR.11
3
MOL005325 ginsenoside Ro 1.98 957.240 0.0550 NFZYDZ XHKFHP GA-UPUL UGQVSA-N
GRR.11 4
MOL005326 Ginsenoside-Ra0 7.30 1271.620 0.0148 LDIAQNK CRRXZC D-UJQRM WHLSA-N GRR.11
5
MOL005327 Gypnoside V_qt 29.69 460.820 0.7705 PYXFVCF ISTUSOO-XPRAATS ESA-N GRR.11
6
MOL005328 Ginsenoside-Ra1 7.09 1211.560 0.0183 KVMXBS SOCCPA OR-KHM VMXOBS A-N GRR.11
7
MOL005329 Ginsenoside-Ra2 7.62 1211.560 0.0185 UEBIBJS WHIZNC A-MUXW UWCSSA-N
GRR.11 8
MOL005330 Ginsenoside-Ra3 7.19 1241.590 0.0173 QUNSGR LNZDSQJ C-AYBHO FBPSA-N GRR.11
9
GRR.12 0
MOL005332 (3R,5R,8R,9R,10R, 12R,13R,14R,17S)-17-[(2S)-2-hydroxy -6-methylhept-5-en -2-yl]-4,4,8,10,14-p entamethyl-2,3,5,6, 7,9,11,12,13,15,16, 17-dodecahydro-1 H-cyclopenta[a]phe nanthrene-3,12-diol
29.69 460.820 0.7714 PYXFVCF ISTUSOO-WMQFBV ARSA-N
GRR.12 1
MOL005333 ginsenoside-Rb2 6.02 1079.430 0.0434 NODILNF GTFIURN -GAAOX UKQSA-N GRR.12
2
MOL005334 (3S,5R,8R,9R,10R, 12R,13R,14R,17S)-17-[(2S)-2-hydroxy -6-methylhept-5-en -2-yl]-4,4,8,10,14-p entamethyl-2,3,5,6, 7,9,11,12,13,15,16, 17-dodecahydro-1 H-cyclopenta[a]phe nanthrene-3,12-diol
GRR.12 3
MOL005335 Gypenoside LXIX 7.73 1079.430 0.0433 NODILNF GTFIURN -FCUDRQ NNSA-N GRR.12
4
MOL005336 ginsenoside-Rc 8.16 1079.430 0.0436 JDCPEKQ WFDWQL I-ZCKGZ TPXSA-N
GRR.12 5
MOL005337 (2S,3R,4S,5S,6R)-2 -[(2S)-2-[(3S,5R,8 R,9R,10R,12R,13R ,14R,17S)-3-[(2R,3 R,4S,5S,6R)-4,5-di hydroxy-6-(hydrox ymethyl)-3-[(2S,3R ,4S,5S,6R)-3,4,5-tri hydroxy-6-(hydrox ymethyl)oxan-2-yl] oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,1 0,14-pentamethyl-2 ,3,5,6,7,9,11,12,13, 15,1
5.50 947.300 0.0948 RLDVZIL FNVRJTL -IWFVLD DISA-N
GRR.12 6
GRR.12 7
MOL005340 (3S,5R,6S,8R,9R,1 0R,12R,13R,14R,1 7S)-17-[(2R)-2-hyd roxy-6-methylhept-5-en-2-yl]-4,4,8,10, 14-pentamethyl-2,3 ,5,6,7,9,11,12,13,15 ,16,17-dodecahydro -1H-cyclopenta[a]p henanthrene-3,6,12 -triol
20.13 476.820 0.7799 SHCBCK BYTHZQ GZ-DLH MIPLTSA -N
GRR.12 8
MOL005341 Sanchinoside C1 10.04 801.140 0.2781 YURJSTA IMNSZAE -HHNZYB FYSA-N GRR.12
9
MOL005342 Ginsenoside-Rg3 17.75 785.140 0.2163 RWXIFX NRCLMQ CD-DRJV PZJKSA-N GRR.13
0
MOL005343 Ginsenoside-Rg3_q t
29.69 460.820 0.7724 PYXFVCF ISTUSOO-HHYRSG PWSA-N GRR.13
1
GRR.13 2
MOL005345 (2R,3S,4S,5R,6R)- 2-(hydroxymethyl)-6-[[(3S,5R,8R,9R,1 0R,12R,13R,14R,1 7S)-12-hydroxy-4,4 ,8,10,14-pentameth yl-17-[(2Z)-6-meth ylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,1 2,13,15,16,17-dode cahydro-1H-cyclop enta[a]phenanthren -3-yl]oxy]oxane-3, 4,5-triol
12.09 604.960 0.5884 PHLXRE OMFNVW OH-YAG NRYSRS A-N
GRR.13 3
MOL005346 Ginsenoside-Rh3_q t
13.09 442.800 0.7645 OURRZLJ ECNEIMI-MQCBTY GISA-N GRR.13
4
MOL005347 Ginsenoside-Rh4 5.22 620.960 0.5989 OZTXYF OXQFKY RP-IKDR HPKYSA-N
GRR.13 5
MOL005348 Ginsenoside-Rh4_q t
31.11 458.800 0.7783 JKPOYAJ YRYOGB N-ARWC PIPWSA-N GRR.13
6
GRR.13 7
MOL005350 Ginsenoside-Rs2 8.14 1121.470 0.0401 YLMBQJ RKOKVU CP-QVKA QDGOSA-N
GRR.13 8
MOL005351 Ginsenoyne A 66.22 258.390 0.1344 FTXZFRI HQNXZN H-YESZJ QIVSA-N GRR.13
9
MOL005352 Ginsenoyne B 39.79 294.850 0.1267 MORPEL UWUARU FU-ULQD DVLXSA-N
GRR.14 0
MOL005353 Ginsenoyne C 43.38 276.410 0.1317 WNVDKD QMWFSC PI-ULQD DVLXSA-N
GRR.14 1
MOL005354 Ginsenoyne D 19.32 262.430 0.1290 WDZQER OINMBC OK-YESZ JQIVSA-N
GRR.14 2
MOL005355 Ginsenoyne E 36.53 258.390 0.1327 WIONCQ LWGYLT ME-DLBZ AZTESA-N
GRR.14 3
MOL005356 Girinimbin 61.22 263.360 0.3148 GAEQWK VGMHUU KO-UHFF FAOYSA-N
GRR.14 4
MOL005357 Gomisin B 31.99 514.620 0.8286 XDVOVY YAPHHH BE-YGIM CSHQSA-N
GRR.14 5
MOL005358 L-erythro-isocitric acid
GRR.14 6
MOL005359 D-erythro-Isocitric acid
65.43 192.140 0.0443 ODBLHE XUDAPZ AU-OKK QSCSOSA -N
GRR.14 7
MOL005360 malkangunin 57.71 432.560 0.6264 DTMIMK TZETWDJ V-DUUK BJRLSA-N GRR.14
8
MOL005361 Malonylginsenosid e Rc
7.84 1165.480 0.0306 UOFHLCP ZXZURFL -RJBDEU DKSA-N GRR.14
9
MOL005362 Malonylginsenosid e Rc_qt1
29.69 460.820 0.7722 PYXFVCF ISTUSOO-SPPDXTJ ESA-N GRR.15
0
MOL005363 Malonylginsenosid e Rd
8.84 1033.350 0.0655 OSXWNR AKZUNV DR-HUOL QKEOSA-N
GRR.15 1
MOL005364 Malonylginsenosid e Rd_qt
29.69 460.820 0.7707 PYXFVCF ISTUSOO-KQSXEG FZSA-N GRR.15
2
MOL005365 MAL 1.80 342.340 0.2431 GUBGYT ABKSRV RQ-QUY VBRFLSA -N
GRR.15 3
MOL005366 Malvic acid 30.99 280.500 0.1542 HPSSZFF AYWBIP Y-UHFFF AOYSA-N GRR.15
4
GRR.15 5
MOL005368 Methyl tricosanoate 14.61 368.720 0.3299 VORKGRI RMPBCC Z-UHFFF AOYSA-N
GRR.15 6
MOL005369 Mycosinol 82.12 214.230 0.0941 FZRGCIP ZQGXDC M-OAIDT JHVSA-N GRR.15
7
MOL005370 NN-Dimethyldecan amide
55.50 199.380 0.0412 HNXNKT MIVROLT K-UHFFF AOYSA-N
GRR.15 8
MOL005371 Nonacosanediol-6,8 17.79 188.350 0.0311 IAABKQ HJKGRFA U-MNOV XSKESA-N
GRR.15 9
MOL005372 notoginsenoside R2 17.74 771.110 0.2769 FNIRVWP HRMMRQ I-CVTXW OHCSA-N
GRR.16 0
MOL005373 notoginsenoside R2_qt
20.13 476.820 0.7829 SHCBCK BYTHZQ GZ-AELB PGHMSA-N
GRR.16 1
MOL005374 Notoginsenoside R6
4.70 963.300 0.1161 YPUHYS BFIMWSE C-FSMAB QBOSA-N GRR.16
2
MOL005375 Stearyl acetate 16.27 312.600 0.1939 OIZXRZC QJDXPFO -UHFFFA OYSA-N GRR.16
3
GRR.16 4
MOL005378 Panaxytriol 33.76 278.430 0.1290 RDIMTX DFGHNIN N-IXDOH ACOSA-N GRR.16
5
MOL005379 Pancratistatin 13.13 325.300 0.4600 VREZDO WOLGND PW-ALTG WBOUSA -N GRR.16
6
MOL005380 Pandamine 16.15 552.790 0.7908 STKZKAJ IJHJDCQ-HPKJDOS XSA-N GRR.16
7
MOL005381 2-Formylpyrrole 41.58 95.110 0.0101 ZSKGQV FRTSEPJT -UHFFFA OYSA-N GRR.16
8
MOL005382 Ramalic acid 6.00 346.360 0.2967 GEZCJRB INSDUSC -UHFFFA OYSA-N GRR.16
9
MOL005383 Methylselenocystei ne
35.74 182.100 0.0102 XDSSPSL GNGIIHP-VKHMYH EASA-N GRR.17
0
MOL005384 suchilactone 57.52 368.410 0.5557 GVNUFB XIXQNO CF-CRNM QVKPSA-N
GRR.17 1
MOL005385 Suffruticoside A_qt1
13.90 302.260 0.1987 RHHKXY IFKCWY MH-MVW JERBFSA-N
GRR.17 2
GRR.17 3
MOL005388 Undecane, 3,6-dimethyl
12.85 184.410 0.0290 WLUQEG DKTQZX BV-QWH CGFSZSA -N
GRR.17 4
MOL005389 PANGAMIC ACID 10.08 436.620 0.3193 RVSTWR HIGKXTL G-WCXIO VBPSA-N
GRR.17 5
MOL005390 3-[[(2S)-2,4-dihydr oxy-3,3-dimethylbu tanoyl]amino]propa noic acid
21.29 219.270 0.0603 GHOKWG TUZJEAQ D-SSDOT TSWSA-N
GRR.17 6
MOL005391 (Z,Z)-alpha-farnese ne
8.47 204.390 0.0473 CXENHB SYCFFKJ S-LOQWI JHWSA-N GRR.17
7
MOL005392 alpha-Guttiferin 4.43 452.590 0.6493 MJJZVOI XKVUBQ D-YISVQ YQQSA-N GRR.17
8
MOL005394 (Z)-2-methyl-5-[(1 S,2R,4R)-2-methyl-3-methylene-2-norb ornanyl]pent-2-en-1-ol
35.28 220.390 0.0881 OJYKYC DSGQGT RJ-GQYW AMEOSA-N
GRR.17 9
MOL005396 cis-Widdrol alpha-epoxide
GRR.18 0
MOL005397 Dammarane 19.73 414.840 0.7014 OORMXZ NMRWBS TK-XYCZ MWNLSA -N
GRR.18 1
MOL005398 alexandrin 20.63 576.950 0.6271 NPJICTM ALKLTF W-FYZS WKHYSA -N
GRR.18 2
MOL005399 alexandrin_qt 36.91 414.790 0.7527 KZJWDP NRJALLN S-HEEOY UHISA-N GRR.18
3
MOL005400 ginsenoside Rg5 6.15 767.120 0.2277 VNVVAC HTDGQA HA-DON NJNOYSA -N
GRR.18 4
MOL005401 ginsenoside Rg5_qt 39.56 442.800 0.7851 FCMJTYF ZRUKOP U-FFFKM GBISA-N
GRR.18 5
MOL005402 Methyl margarate 17.41 284.540 0.1381 HUEBIML TDXKIPR -UHFFFA OYSA-N GRR.18
6
MOL005403 oleanane 6.69 412.820 0.7584 VCNKUC WWHVTT BY-YTM GNKDFS A-N GRR.18
7
MOL005404 p-Glucosyloxyman delonitrile
12.12 298.370 0.1843 PXWNPQI YWRFPG W-ILQXO DQXSA-N
GRR.18 8
GRR.18 9
MOL007500 panaxatriol 15.42 476.820 0.7932 QFJUYM MIBFBOJ Y-UXZRX ANASA-N
GRR.19 0
MOL011400 ginsenoside rf 17.74 801.140 0.2415 UZIOUZH BUYLDH W-XUBR WZAZSA-N
PR.1 MOL000008 apigenin 23.06 270.250 0.2131 KZNIFHP LKGYRT M-UHFFF AOYSA-N
PR.2 MOL000346 succinic acid 29.62 118.100 0.0121 KDYFGR WQOYBR FD-UHFF FAOYSA-N
PR.3 MOL000357 Sitogluside 20.63 576.950 0.6241 NPJICTM ALKLTF W-OFUA XYCQSA-N
PR.4 MOL000358 beta-sitosterol 36.91 414.790 0.7512 KZJWDP NRJALLN S-VJSFXX LFSA-N PR.5 MOL000359 sitosterol 36.91 414.790 0.7512 KZJWDP
NRJALLN S-ZFVHJZ ABSA-N PR.6 MOL000396 (+)-Syringaresinol 3.29 418.480 0.7224 KOWMJR
JXZMEZL D-HCIHM XRSSA-N
PR.7 MOL000436 (Z)-1-(2,4-dihydrox yphenyl)-3-(4-hydr oxyphenyl)prop-2-e n-1-one
PR.8 MOL000546 diosgenin 80.88 414.690 0.8098 WQLVFS AGQJTQC K-VKRO HFNGSA-N
PR.9 MOL000748 HMF 45.07 126.120 0.0194 NOEGNK MFWQHS LB-UHFF FAOYSA-N
PR.10 MOL001789 isoliquiritigenin 85.32 256.270 0.1481 DXDRHH KMWQZJ HT-FPYG CLRLSA-N
PR.11 MOL001792 DFV 32.76 256.270 0.1832 FURUXT VZLHCC NA-AWE ZNQCLS A-N PR.12 MOL001801 salicylic acid 32.13 138.130 0.0272 YGSDEFS
MJLZEOE -UHFFFA OYSA-N PR.13 MOL002714 baicalein 33.52 270.250 0.2089 FXNFHK RTJBSTC S-UHFFF AOYSA-N PR.14 MOL002959 3'-Methoxydaidzein 48.57 284.280 0.2426 MUYAUE LJBWQN DH-UHFF FAOYSA-N
PR.15 MOL003888 methylprotodioscin 10.26 1063.380 0.0275 HSSJYSJ XBOCKQ M-TYEPT SFESA-N PR.16 MOL003889 methylprotodioscin
_qt
PR.17 MOL004807 glucuronic acid 46.18 194.160 0.0551 AEMOLE FTQBMN LQ-QIUUJ YRFSA-N
PR.18 MOL004940 neoliquiritin 13.01 418.430 0.7127 HJBUYKZ TEBZNSH -ONJCET CRSA-N PR.19 MOL004941 (2R)-7-hydroxy-2-(
4-hydroxyphenyl)c hroman-4-one
71.12 256.270 0.1830 FURUXT VZLHCC NA-CQSZ ACIVSA-N
PR.20 MOL005367 GUP 43.04 180.180 0.0447 WQZGKK KJIJFFOK -RWOPYE JCSA-N PR.21 MOL005441 BGC 48.09 180.180 0.0447 WQZGKK
KJIJFFOK -VFUOTH LCSA-N PR.22 MOL006331 4',5-Dihydroxyflav
one
48.55 254.250 0.1859 OKRNDQ LCMXUC GG-UHFF FAOYSA-N
PR.23 MOL006384 4-[(1R,3aS,4R,6aS) -4-(4-hydroxy-3,5- dimethoxyphenyl)-1,3,3a,4,6,6a-hexah ydrofuro[4,3-c]fura n-1-yl]-2,6-dimetho xyphenol
PR.24 MOL009752 2',7-dihydroxy-3',4' -dimethoxyisoflava ne
4.56 300.330 0.2662 SITCSYSS ZZWIIQ-UHFFFAO YSA-N
PR.25 MOL009753 4-methylolfurfural 70.89 126.120 0.0195 GYQBRO OJXNICM Z-UHFFF AOYSA-N
PR.26 MOL009754 Oroxin A 9.58 432.410 0.7173 IPQKDIR UZHOIO M-IAAKT DFRSA-N
PR.27 MOL009755 2-Acridinecarboxyl ic acid
72.86 223.240 0.1602 ZCIXDW OBWIAU NV-UHFF FAOYSA-N
PR.28 MOL009756 liriodendrin 5.19 742.800 0.2933 FFDULTA FAQRAC T-DIAOUI BXSA-N
PR.29 MOL009757 n-butyl-β-D-fructop yranoside
14.25 236.300 0.0789 NAJPAGU ETSZHOG -QCLAVD OMSA-N PR.30 MOL009758 2-Propen-1-one,
1-(2,4-dihydroxyph enyl)-3-(4-(beta-D-glucopyranosyloxy) phenyl)-, (2E)-
12.60 418.430 0.6005 YNWXJF QOCHMP CK-LXGD FETPSA-N
PR.32 MOL009760 sibiricoside A_qt 35.26 432.710 0.8619 ZSYOERS NLZAHL T-BBLSM LIUSA-N
PR.33 MOL009761 sibiricoside B 9.10 1065.300 0.0192 QURPLL APNURG HG-ICJLR WIBSA-N
PR.34 MOL009762 sibiricoside B_qt 13.91 446.690 0.7519 PMQJIEO PJHFDJC-HXRSKX GDSA-N PR.35 MOL009763
(+)-Syringaresinol-O-beta-D-glucoside
43.35 580.640 0.7668 WEKCEG QSIIQPA Q-QVYK XMJQSA-N
PR.36 MOL009764 vitexin xyloside 3.60 580.540 0.7629 JPMTYZS EANLMK J-RZGUP HNDSA-N
PR.37 MOL009765 (Z)-nonadec-6-enoi c acid
31.88 296.550 0.1669 CACIOTG FGVZSRC -YPKPFQ OOSA-N PR.38 MOL009766 zhonghualiaoine 1 34.72 458.750 0.7759 RSZFVFR
VXKODE L-WYWH ROKUSA-N
SCF.1 MOL000023 Hemo-sol 39.84 136.260 0.0223 XMGQY MWWDO XHJM-JT QLQIEIS A-N SCF.2 MOL000024 alpha-humulene 22.98 204.390 0.0611 FAMPSK
SCF.3 MOL000036 beta-caryophyllene 29.70 204.390 0.0899 NPNUFJA VOOONJ E-GFUGX AQUSA-N
SCF.4 MOL000105 protocatechuic acid 25.37 154.130 0.0351 YQUVCS BJEUQKS H-UHFFF AOYSA-N SCF.5 MOL000117 Cymol 27.20 134.240 0.0225 HFPZCAJ
ZSCWRB C-UHFFF AOYSA-N
SCF.6 MOL000118 (L)-alpha-Terpineol 48.80 154.280 0.0308 WUOACP NHFRMF PN-SECBI NFHSA-N
SCF.7 MOL000119 ZINC02040970 40.43 222.410 0.0601 FQTLCLS UCSAZD Y-GOFCX VBSSA-N
SCF.8 MOL000122 1,8-cineole 39.73 154.280 0.0490 WEEGYL XZBRQI MU-WAA GHKOSS A-N SCF.9 MOL000125 (-)-alpha-Pinene 46.25 136.260 0.0526 GRWFGV
WFFZKL TI-IUCAK ERBSA-N
SCF.10 MOL000126 (-)-nopinene 44.84 136.260 0.0526 WTARUL DDTDQW MU-IUCA KERBSA-N
SCF.12 MOL000162 beta-Chamigrene 31.99 204.390 0.0807 WLNGPD PILFYWK F-OAHLL OKOSA-N
SCF.13 MOL000196 L-Bornyl acetate 65.52 196.320 0.0754 KGEKLU UHTZCSI P-HOSYD EDBSA-N SCF.14 MOL000197 Myrcene 24.96 136.260 0.0153 UAHWPY UMFXYFJ Y-UHFFF AOYSA-N
SCF.15 MOL000198 (R)-linalool 39.80 154.280 0.0227 CDOSHB SSFJOMG T-JTQLQI EISA-N SCF.16 MOL000202 Moslene 33.02 136.260 0.0222 YKFLAY
DHMOAS IY-UHFFF AOYSA-N
SCF.17 MOL000233 delta-Terpineol 55.11 154.280 0.0309 SQIFACV GCPWBQ Z-UHFFF AOYSA-N
SCF.18 MOL000264 Tereben 29.62 136.260 0.0223 MOYAFQ VGZZPN RA-UHFF FAOYSA-N
SCF.19 MOL000267 beta-Citronellol 38.89 156.300 0.0199 QMVPMA AFGQKV CJ-SNVB AGLBSA-N
SCF.21 MOL000479 Farnesene 17.42 204.390 0.0476 JSNRRGG BADWTM C-NTCAY CPXSA-N
SCF.22 MOL000608 ()-Terpinen-4-ol 81.41 154.280 0.0323 WRYLYD PHFGVW KC-SNVB AGLBSA-N
SCF.23 MOL000611 beta-Bourbonene 16.98 204.390 0.1133 YIRAHEO DBQONH I-ZQNQS HIBSA-N
SCF.24 MOL000615 delta-amorphene 17.95 204.390 0.0772 FUCYIEX QVQJBK Y-ZFWW WQNUSA -N
SCF.25 MOL000676 DBP 64.54 278.380 0.1341 DOIRQSB PFJWKBE -UHFFFA OYSA-N SCF.26 MOL000696 β-terpineol 47.89 154.280 0.0310 RUJPNZN
XGCHGI D-MGCO HNPYSA-N
SCF.27 MOL000748 HMF 45.07 126.120 0.0194 NOEGNK MFWQHS LB-UHFF FAOYSA-N
SCF.28 MOL000765 Citraurin beta 20.53 432.700 0.5598 AVPAEF HIEZLSL Z-KQGIJF HPSA-N SCF.29 MOL000905 ()-beta-Pinene 44.77 136.260 0.0526 WTARUL
SCF.30 MOL000911 Terpilene 33.95 136.260 0.0222 YHQGMY UVUMAZ JR-UHFFF AOYSA-N
SCF.31 MOL000923 ACETIC ACID,BORNYL ESTER
67.15 196.320 0.0754 KGEKLU UHTZCSI P-FOGDFJ RCSA-N SCF.32 MOL000968 beta-Bisabolene 29.59 204.390 0.0552 XZRVRY
FILCSYSP -HNNXB MFYSA-N SCF.33 MOL001444 LC 5504 18.52 318.500 0.3036 MFAYXO
LUJJXHC N-IZHFEE FNSA-N
SCF.34 MOL001566 calarene 52.16 204.390 0.1140 MBIPADC EHSKJDQ -MUYAC ECFSA-N SCF.35 MOL001600 copaene 29.47 204.390 0.1240 VLXDPFL IRFYIME-QRTUWB SPSA-N SCF.36 MOL001604 Linalool 49.37 170.280 0.0426 SATQWII
UJKWZN O-SCZZX KLOSA-N
SCF.37 MOL001948 Nootkatin 31.82 232.350 0.0799 MNMNTZ YOZZLKS V-UHFFF AOYSA-N
SCF.38 MOL002028 (+)-beta-Phellandre ne
40.30 136.260 0.0223 LFJQCDV YDGGFC H-JTQLQI EISA-N
SCF.40 MOL002153 1H-Cycloprop(e)az ulen-7-ol,
decahydro-1,1,7-tri methyl-4-methylen e-,
(1aR-(1aalpha,4aal pha,7beta,7abeta,7b alpha))-
82.33 220.390 0.1221 FRMCCT DTYSRU BE-BGPZ ULBFSA-N
SCF.41 MOL002335 beta-Gurjunene 51.36 204.390 0.1041 IRCZVR WQUNZG SH-DKTY CGPESA-N
SCF.42 MOL002453 (-)-Comphene 34.98 136.260 0.0390 CRPUJAZ IXJMDBK -BDAKN GLRSA-N SCF.43 MOL002455 [(3S)-3,7-dimethylo
ct-6-enyl] acetate
22.68 198.340 0.0412 JOZKFWL RHCDGJ A-NSHDS ACASA-N
SCF.44 MOL002516 zingerone 25.23 194.250 0.0542 OJYLAH XKWMR DGS-UHF FFAOYSA -N
SCF.45 MOL003047 [(1S)-endo]-(-)-Bor neol
SCF.47 MOL003367 Myricadiol 13.58 442.800 0.7668 RJAKLUP HSBOQN U-BCXDY LCKSA-N
SCF.48 MOL003519 (E)-oct-2-en-4-one 64.62 126.220 0.0115 FMDLEU PBHMCP QV-GQCT YLIASA-N
SCF.49 MOL003537 T-Muurolol 30.41 222.410 0.0931 LHYHMM RYTDAR SZ-AJNG GQMLSA-N
SCF.50 MOL003541 ()-alpha-Longipine ne
57.47 204.390 0.1247 HICYDYJ TCDBHM Z-UKTAR XLSSA-N
SCF.51 MOL003546 Aristolone 45.31 218.370 0.1301 UGVIZCB JCSXBCJ-JWFUOX DNSA-N SCF.52 MOL003997 3-Furaldehyde 50.96 96.090 0.0105 AZVSIHI BYRHSL B-UHFFF AOYSA-N SCF.53 MOL004174 epsilon-Cadinene 16.41 204.390 0.0775 NOLWRM QDWRAO DO-KKU MJFAQSA -N
SCF.54 MOL004608 (5S)-5-butyloxolan-2-one
65.08 142.220 0.0210 IPBFYZQJ XZJBFQ-ZETCQY MHSA-N SCF.55 MOL004624 Longikaurin A 47.72 348.480 0.5302 PSVHVX
SCF.56 MOL004626 Longispinogenin 14.48 458.800 0.7489 YHGVYE CWZWIV JC-CXFY MCSDSA-N
SCF.57 MOL004678 Limetin 36.63 206.210 0.0865 NXJCREL RQHZBQ A-UHFFF AOYSA-N
SCF.58 MOL004723 beta-Terpinene 42.29 136.260 0.0223 SCWPFSI ZUZUCC E-UHFFF AOYSA-N SCF.59 MOL005317 Deoxyharringtonin
e
39.27 515.660 0.8116 WRCBXH DQHPUV HW-CDR KEARJSA -N
SCF.60 MOL005322 Gamma-Selinene 22.58 204.390 0.0809 RMZHSB MIZBMV MN-HUU CEWRRS A-N SCF.61 MOL005394 (Z)-2-methyl-5-[(1
S,2R,4R)-2-methyl-3-methylene-2-norb ornanyl]pent-2-en-1-ol
35.28 220.390 0.0881 OJYKYC DSGQGT RJ-GQYW AMEOSA-N
SCF.62 MOL005604 Schisandrin 7.69 432.560 0.6598 YEFOAO RQXAOV JQ-RKNY ENMMSA -N
SCF.63 MOL006126 Hexahydrocurcumi n
SCF.64 MOL006292 δ-selinene 19.01 204.390 0.0806 VEGYMP QCXPVQJ Y-HNNX BMFYSA-N
SCF.65 MOL007551 α-santalene 17.76 204.390 0.1116 KWFJIXPI FLVMPM-AIEDFZF USA-N SCF.66 MOL007719 Arnebin 7 73.85 272.320 0.1763 VOMDIE
GPEURZJ O-UHFFF AOYSA-N SCF.67 MOL008931 Gomisin T 8.01 402.530 0.5837 RCPUCQ
CVTDMJ GJ-QWHC GFSZSA-N
SCF.68 MOL008932 (-)-Gomisin L1 9.38 386.480 0.7090 OGJPBGD UYKEQL A-NWDG AFQWSA-N
SCF.69 MOL008933 beta-Sesquiphellan drene
30.58 218.420 0.0636 FBMFZFQ VVWUGR D-HRCAD AONSA-N
SCF.70 MOL008934 (-)-Gomisin L2 9.13 386.480 0.7071 BVMLGL OHSDNEJ G-NWDG AFQWSA-N
SCF.71 MOL008935 thymoquinol 2-glucoside
13.90 328.400 0.2274 KSNLTH GWURXR JK-QMH WVQJVS A-N SCF.72 MOL008936 Thymoquinol 44.44 166.240 0.0383 OQIOHY
SCF.73 MOL008937 thymoquinol 5-glucoside
15.30 328.400 0.2280 XFPSRAY OBUHKR V-QMHW VQJVSA-N
SCF.74 MOL008938 zingerone glucoside 11.20 356.410 0.3022 GXSGZLL XMDVQA S-KSWRQ PAISA-N
SCF.75 MOL008939 (9aS)-2,5,9,9-tetra methyl-3,4,6,7,8,9a -hexahydrobenzo[7 ]annulene
45.36 204.390 0.0798 LCOSCM LXPAQC LQ-CQSZ ACIVSA-N
SCF.76 MOL008940 γ-Cadinene 21.34 204.390 0.0774 YOCDGW MCBBM MGJ-RBS FLKMAS A-N SCF.77 MOL008941
(E)-9-Isopropyl-6-methyl-5,9-decadie ne-2-one
60.25 208.380 0.0484 GVHYGH SXSIDTDI -KPKJPE NVSA-N
SCF.78 MOL008942 1,1alpha,4,5,6,7,7al pha,7beta-Octahydr o-1,1,7,7alpha-tetra methyl-2H-cyclopr opa
(alpha)-naphthalen-2-one
SCF.79 MOL008943 1,2,3,3alpha,8,8alp ha-Hexahydro-2,2, 8-trimethyl-5,6-azu lenedimethanol
12.16 236.390 0.1025 YFVJPBY YCUEIKS -GYSYKL TISA-N
SCF.80 MOL008944 1-(1,5-Dimethyl-4-hexenyl)-4-methyl benzene
30.94 208.430 0.0539 PLGPPVN YZMVRC Y-KKUMJ FAQSA-N
SCF.81 MOL008945 Benzoylacetone 28.11 162.200 0.0356 CVBUKM MMRLOK QR-UHFF FAOYSA-N
SCF.82 MOL008946 Schisanhenol 8.02 402.530 0.5854 FYSHYFP JBONYC Q-QWHC GFSZSA-N
SCF.83 MOL008947 2,4-Dimethyl-6(3-methyl-isobuten-5-i sopropyl)-phenyl-3, 5 hexanedione
6.06 328.540 0.1927 NRKPQD AKPVCBI F-FXBPSF AMSA-N
SCF.84 MOL008948 3-carbomethoxy-3-hydroxy-glutaric acid
28.82 206.170 0.0532 HCVBQXI NVUFVC E-UHFFF AOYSA-N
SCF.86 MOL008950 3-Phenyldecane 5.19 218.420 0.0634 PYVIFMP VFLOTLN -HNNXB MFYSA-N
SCF.87 MOL008951 3alpha-Tigloyloxyt ropane
90.82 223.350 0.0849 UVHGSM ZRSVGW DJ-LKQN JMEQSA-N
SCF.88 MOL008952 4,7-dimethyl-7-(4-methylpent-3-enyl) bicyclo[2.2.1]hepta n-3-ol
24.96 222.410 0.0939 SGAYOT ORECIFC J-ZQDZIL KHSA-N
SCF.89 MOL008953 4-Ethenyl-2,2,4-tri methyl-3-(1-methyl ethenyl)-cyclo-hexa ne-methanol
39.67 222.410 0.0772 OUHIEGF KRWELJI -NFAWXS AZSA-N
SCF.90 MOL008954 SMR000445689 9.52 386.480 0.7080 PDDXWO MYBJCS QB-NEPJ UHHUSA-N
SCF.91 MOL008955 Angeloylgomisin H 7.51 500.640 0.8082 ZSAUXC VJDYCLR S-QEEHV ONISA-N SCF.92 MOL008956 Angeloylgomisin O 31.97 498.620 0.8476 PLKFSXF JGNZAER -VDJLVH AZSA-N SCF.93 MOL008957 Schizandrer B 30.71 514.620 0.8285 BKGUPIV
SCF.94 MOL008958 Angeloylgomisin Q 7.50 530.670 0.8131 RHABJA NPSGWE FC-JRJM QGIASA-N
SCF.95 MOL008959 Angeloylisogomisi n O
7.52 498.620 0.8508 PZUDCPS ZWPLXK T-VDJLV HAZSA-N
SCF.96 MOL008960 Benzoylgomisin H 7.51 494.630 0.8620 IMDRGX DKZPAJC S-ADKRD UOOSA-N SCF.97 MOL008961 Benzoylgomisin O 7.59 492.610 0.8529 GPXYRID QNFPWM N-XOWT YJCDSA-N
SCF.98 MOL008962 Benzoylgomisin P 7.55 508.610 0.8229 MSHJHBL TCDLVS X-YUTB MSQASA-N
SCF.99 MOL008963 Benzoylgomisin Q 7.50 524.660 0.8491 UNXPYR OOCYNI MG-JYBC AQAXSA-N
SCF.100 MOL008964 Chamissonin diacetate
10.28 348.430 0.3207 DEBBYP CBXVYU CZ-WZLF HOKTSA-N
SCF.101 MOL008965 Clupanodonic acid 44.01 276.460 0.1490 GODPUQ PTJYDDH R-HYGYR GJESA-N
SCF.103 MOL008967 Epiguaipyridine 36.98 215.370 0.0896 RVJOTNI WFWVNR S-DGCLK SJQSA-N
SCF.104 MOL008968 Gomisin-A 30.69 416.510 0.7772 ZWRRJEI CIPUPHZ-MYODQA ERSA-N SCF.105 MOL008969 Gomisin B 12.65 498.570 0.7643 NSSVWL
XEWPFEI Y-NNNX MFOHSA-N
SCF.106 MOL008970 Gomisin C 7.56 508.610 0.8229 MSHJHBL TCDLVS X-CXNCD LMJSA-N
SCF.107 MOL008971 Gomisin D 7.88 530.620 0.5867 VLLFEM VDMFTB HG-KMIF WYFFSA-N
SCF.108 MOL008972 Gomisin E 8.15 514.620 0.6200 MLGBLG QFPHASJ N-RKZUN UFISA-N SCF.109 MOL008973 Gomisin F 7.52 514.620 0.8325 LCQKYZ XWCLBY HK-WIKK SFEZSA-N
SCF.110 MOL008974 Gomisin G 32.68 508.610 0.8271 AZMQTB XLMHED NG-JCNF ZPKBSA-N
SCF.112 MOL008976 Gomisin J 8.41 388.500 0.5431 PICOUNA PKDEPCA -TXEJJXN PSA-N
SCF.113 MOL008977 AIDS446185 8.77 416.510 0.7783 GWDFJIB HVSYXQ L-SYTFO FBDSA-N
SCF.114 MOL008978 Gomisin R 34.84 400.460 0.8581 HOPDFA WBFXSPS A-FHGNA TFXSA-N
SCF.115 MOL008979 Gomisin S 7.71 432.560 0.6603 LRRQVPS JFUEMDR -QAJFTP DKSA-N
SCF.116 MOL008980 Gomphrenin I 5.93 552.540 0.8042 YJNJBSP QGZKLJJ-QKLRNB KISA-N SCF.117 MOL008981 Gomphrenin I_qt 23.04 390.380 0.5190 BUNWM
OMNBAQ EIL-FCYD PWPLSA-N
SCF.118 MOL008982 Hexahydroxytaxadi ene
SCF.119 MOL008983 5,7-dihydroxy-2-(4-hydroxy-3-methoxy phenyl)-6-[(2S,3R, 4S,5S,6R)-3,4,5-tri hydroxy-6-(hydrox ymethyl)oxan-2-yl] oxychromen-4-one
20.90 478.440 0.8273 HXITYQT UNBGSO A-GSVZX UNASA-N
SCF.120 MOL008984 (1R)-1-phenylpropa n-1-ol
70.32 136.210 0.0223 DYUQAZ SOFZSPH D-SECBI NFHSA-N SCF.121 MOL008985 Psilostachyin A 16.56 280.350 0.1924 IRPFOXR BPHCCT G-SLGFJ QRASA-N
SCF.122 MOL008986 Rugosal 20.97 266.370 0.1797 NTVXLO KDTRVPS Z-FQKPH LNHSA-N SCF.123 MOL008987 Schisanhenol
acetate
19.68 444.570 0.7096 OVPHXT VCLYBR DV-ZIAG YGMSSA-N
SCF.124 MOL008988 Schizonepetoside A 5.50 330.420 0.2340 CMULNS PKSRFQA F-BDMIY PFCSA-N SCF.125 MOL008989 schizonepetoside
A_qt
SCF.126 MOL008990 2-[(1R)-4-methyl-1 -cyclohex-3-enyl]pr opan-2-yl acetate
33.05 196.320 0.0514 IGODOX YLBBXF DW-NSH DSACAS A-N
SCF.127 MOL008991 Thujyalcohol 73.08 154.280 0.0512 DZVXRF MREAAD PP-IMSY WVGJSA-N
SCF.128 MOL008992 Wuweizisu C 46.27 384.460 0.8436 HTBWBW WADZJXI D-TXEJJX NPSA-N
SCF.129 MOL008993 Wyerone 79.24 258.290 0.1269 NQZCQID FBYCBA U-JHGYF VHDSA-N
SCF.130 MOL008994 alpha-Cuparenol 55.70 218.370 0.0886 AFRLMS OCDMQZ OR-HIFRS BDPSA-N
LF.1 MOL000040 Scopoletol 27.77 192.180 0.0762 RODXRV NMMDRF IK-UHFFF AOYSA-N
LF.2 MOL000069 palmitic acid 19.30 256.480 0.0986 IPCSVZSS VZVIGE-UHFFFAO YSA-N LF.3 MOL000098 quercetin 46.43 302.250 0.2753 REFJWTP
EDVJJIY-UHFFFAO YSA-N LF.4 MOL000131 EIC 41.90 280.500 0.1435 OYHQOL
LF.5 MOL000199 Safrol 45.34 162.200 0.0471 ZMQAAU BTXCXRI C-UHFFF AOYSA-N
LF.6 MOL000216 Scopolin 22.91 354.340 0.3871 SGTCGC CQZOUM JJ-ZIRHE VKLSA-N LF.7 MOL000305 lauric acid 23.59 200.360 0.0436 POULHZ
VOKOAJ MA-UHFF FAOYSA-N
LF.8 MOL000356 lupeol 12.12 426.800 0.7772 MQYXU WHLBZF QQO-QGT GJCAVSA -N
LF.9 MOL000358 beta-sitosterol 36.91 414.790 0.7512 KZJWDP NRJALLN S-VJSFXX LFSA-N LF.10 MOL000361 Amyrin 17.60 426.800 0.7633 JFSHUTJ
DVKUMT J-QHPUVI TPSA-N LF.11 MOL000388 gamma-aminobutyr
ic acid
24.09 103.140 0.0070 BTCSSZJ GUNDRO E-UHFFF AOYSA-N LF.12 MOL000397 cis-p-Coumarate 45.98 164.170 0.0391 NGSWKA QJJWESN S-UTCJR WHESA-N
LF.13 MOL000415 rutin 3.20 610.570 0.6828 IKGXIBQ EEMLUR G-NVPNH PEKSA-N LF.14 MOL000421 nicotinic acid 47.65 123.120 0.0202 PVNIIMV
LF.15 MOL000429 Crystal VI 83.96 132.140 0.0165 DCXYFE DJOCDN AF-REOH CLBHSA-N
LF.16 MOL000430 betaine 40.92 117.170 0.0126 GMTCLS ZGPOBN LA-UHFF FAOYSA-N
LF.17 MOL000449 Stigmasterol 43.83 412.770 0.7567 HCXVJB MSMIARI N-PHZDY DNGSA-N LF.18 MOL000476 Physcion 22.29 284.280 0.2666 FFWOKT
FYGVYKI R-UHFFF AOYSA-N
LF.19 MOL000514 Nonacosane 8.12 408.890 0.3937 IGGUPRC HHJZPBS-UHFFFAO YSA-N LF.20 MOL000530 Lupeol acetate 9.10 468.840 0.7633 ODSSDTB
FHAYYM D-YOJQY FTNSA-N
LF.21 MOL000615 delta-amorphene 17.95 204.390 0.0772 FUCYIEX QVQJBK Y-ZFWW WQNUSA -N
LF.22 MOL000628 darutoside 21.32 574.930 0.6300 VWDLOX MZIGUB KM-CQJG LIEWSA-N
LF.24 MOL000720 Safranal 39.56 150.240 0.0351 SGAWOG XMMPSZ PB-UHFF FAOYSA-N
LF.25 MOL000749 Linoleic 41.90 280.500 0.1447 OYHQOL UKZRVU RQ-AVQ MFFATS A-N LF.26 MOL000767 Dotriacontanol 10.25 466.980 0.4594 QOEHNL
SDMADW EF-UHFF FAOYSA-N
LF.27 MOL000864 MYS 13.98 212.470 0.0492 YCOZIPA WZNQLM R-UHFFF AOYSA-N
LF.28 MOL000865 hexadecane 12.32 226.500 0.0609 DCAYPV UWAIAB OU-UHFF FAOYSA-N
LF.29 MOL000867 Heptadekan 8.64 240.530 0.0747 NDJKXXJ CMXVBJ W-UHFFF AOYSA-N
LF.30 MOL000868 LFA 8.46 282.620 0.1300 CBFCDTF DPHXCN Y-UHFFF AOYSA-N
LF.31 MOL000869 Henicosane 8.41 296.650 0.1536 FNAZRR HPUDJQC J-UHFFFA OYSA-N LF.32 MOL000874 paeonol 28.79 166.190 0.0392 UILPJVPS
LF.33 MOL000875 Cedrol 16.23 222.410 0.1217 SVURIXN DRWRAF U-OGMF BOKVSA-N
LF.34 MOL000878 Farnesylacetone 37.84 262.480 0.1021 LTUMRK DLVGQM JU-IUBLY SDUSA-N
LF.35 MOL000879 methyl palmitate 18.09 270.510 0.1159 FLIACVV OZYBSBS -UHFFFA OYSA-N LF.36 MOL000880 Tricosane 8.33 324.710 0.2088 FIGVVZU
WCLSUEI -UHFFFA OYSA-N LF.37 MOL000886 tetradecane 15.94 198.440 0.0393 BGHCVCJ
VXZWKC C-UHFFF AOYSA-N
LF.38 MOL000953 CLR 37.87 386.730 0.6768 HVYWM OMLDIM FJA-DPA QBDIFSA -N LF.39 MOL000971 Ethylpalmitate 18.99 284.540 0.1354 XIRNKX
NNONJFQ O-UHFFF AOYSA-N
LF.40 MOL000983 n-Triacontanol 10.46 438.920 0.4515 REZQBEB OWJAQK S-UHFFF AOYSA-N
LF.42 MOL001393 myristic acid 21.18 228.420 0.0668 TUNFSRH WOTWD NC-UHFF FAOYSA-N
LF.43 MOL001394 Oktadekan 9.81 254.560 0.0906 RZJRJXO NCZWCB N-UHFFF AOYSA-N
LF.44 MOL001396 PENTADECYLIC ACID
20.18 242.450 0.0815 WQEPLU UGTLDZJ Y-UHFFF AOYSA-N
LF.45 MOL001399 TWT 8.37 310.680 0.1800 HOWGUJ ZVBDQJK V-UHFFF AOYSA-N
LF.46 MOL001402 Octacosane 8.15 394.860 0.3673 ZYURHZ PYMFLW SH-UHFF FAOYSA-N
LF.47 MOL001410 Zeaxanthin 21.17 568.960 0.5419 JKQXZK USFCKO GQ-QAY BQHTQS A-N LF.48 MOL001456 citric acid 56.22 192.140 0.0471 KRKNYB
CHXYNG OX-UHFF FAOYSA-N
LF.49 MOL001468 MLT 59.62 134.100 0.0178 BJEPYKJ PYRNKO W-REOH CLBHSA-N
LF.51 MOL001495 Ethyl linolenate 46.10 306.540 0.1972 JYYFMIO PGOFNPK -XSHSMG BESA-N
LF.52 MOL001496 ETHYLMYRISTA TE
20.58 256.480 0.0944 MMKRHZ KQPFCLL S-UHFFF AOYSA-N
LF.53 MOL001498 Ethyl stearate 17.70 312.600 0.1884 MVLVMR OFTAUD AG-UHFF FAOYSA-N
LF.54 MOL001585 9,17-OCTADECA DIENAL (Z)
38.26 264.500 0.1196 RXORHY FDDNAO QS-KTKR TIGZSA-N
LF.55 MOL001600 copaene 29.47 204.390 0.1240 VLXDPFL IRFYIME-QRTUWB SPSA-N LF.56 MOL001619 UPL 8.52 268.590 0.1090 LQERIDT
XQFOHK A-UHFFF AOYSA-N
LF.57 MOL001691 vitamin c 13.34 176.140 0.0432 CIWBSHS KHKDKB Q-JLAZN SOCSA-N
LF.58 MOL001747 Tetracosane 8.28 338.740 0.2397 POOSGD OYLQNA SK-UHFF FAOYSA-N
LF.60 MOL001815 1-Tricosene 16.25 322.690 0.2131 SJDSOBW GZRPKSB -UHFFFA OYSA-N LF.61 MOL001863 METHYL
ISOPALMITATE
9.42 270.510 0.1147 WAKCWJ NDXBPE BP-UHFF FAOYSA-N
LF.62 MOL001880 OXL 29.68 90.040 0.0072 MUBZPK HOEPUJK R-UHFFF AOYSA-N
LF.63 MOL001889 Methyl linolelaidate
41.93 294.530 0.1679 WTTJVIN HCBCLG X-ZDVGB ALWSA-N LF.64 MOL001901 24-Methylenecyclo
artanol
10.40 440.830 0.7877 BDHQMR XFDYJGII -UEBIAW ITSA-N LF.65 MOL001979 LAN 42.12 426.800 0.7479 CAHGCL
MLTWQZ NJ-BQNII TSRSA-N
LF.66 MOL002223 TAU 24.37 125.170 0.0098 XOAAWQ ZATWQO TB-UHFF FAOYSA-N
LF.67 MOL002225 Styrone 38.35 134.190 0.0220 OOCCDE MITAIZT P-QPJJXV BHSA-N
LF.69 MOL002314 TR-saponin A_qt 22.63 715.030 0.3183 XFFHNU NUTSWQ FG-CZMN ASQASA-N
LF.70 MOL002363 beta-Ionone 20.63 192.330 0.0542 PSQYTAP XSHCGM F-BQYQJ AHWSA-N
LF.71 MOL002376 PENTACOSANE 8.25 352.770 0.2726 YKNWIIL GEFFOPE -UHFFFA OYSA-N LF.72 MOL002442 Cholesteryl ferulate 22.43 562.910 0.6291 CPBQNA KTSMCP NH-DCN QEUNQS A-N LF.73 MOL002669 Campesteryl
ferulate
22.10 576.940 0.5924 SWIWTAJ TJOYCTB -WNUOV GGOSA-N LF.74 MOL002742 LUT 15.74 568.960 0.5393 KBPHJBA IARWVS C-NSIPBS JQSA-N
LF.75 MOL002783 Cumalic acid 43.10 140.100 0.0280 ORGPJDK NYMVLF L-UHFFF AOYSA-N
LF.76 MOL003126 alpha cadinene 18.73 204.390 0.0773 QMAYB MKBYCG XDH-QLF BSQMISA -N
LF.78 MOL003484 PEY 25.70 178.240 0.0979 YNPNZT XNASCQ KK-UHFF FAOYSA-N
LF.79 MOL003501 (2R,4aS,6S,8aR)-2, 6-dimethyldecalin
46.93 166.340 0.0468 XNOHNIP VHGINQP -BKUVIO GVSA-N
LF.80 MOL003535 1,1,6-trimethyl-2H-naphthalene
24.94 172.290 0.0616 RTUMCN DCAVLX EP-UHFF FAOYSA-N
LF.81 MOL003547 Azaron 38.39 208.280 0.0607 RKFAZB XYICVSK P-AATRI KPKSA-N LF.82 MOL003578 Cycloartenol 38.69 426.800 0.7809 ONQRKE UAIJMUL O-YBXTV TTCSA-N
LF.83 MOL003800 CIR 52.96 175.220 0.0331 RHGKLR LOHDJJD R-BYPYZ UCNSA-N LF.84 MOL004498 12-O-Nicotinoyliso
lineolone
20.70 469.630 0.8341 OQFVSK GDZKMZ EH-WCY OEAGXS A-N LF.85 MOL004708 δ-cadinol 14.03 222.410 0.0931 LHYHMM
RYTDAR SZ-KBUP BQIOSA-N
LF.87 MOL005224 TETRATETRACO NTANE
7.82 619.340 0.2469 KMXFZR SJMDYPP G-UHFFF AOYSA-N
LF.88 MOL005406 atropine 45.97 289.410 0.1933 RKUNBYI TZUJHSG -QKPAOT ATSA-N LF.89 MOL005438 campesterol 37.58 400.760 0.7149 SGNBVLS
WZMBQT H-KAASK NFBSA-N
LF.90 MOL005439 Ostreasterol 13.62 398.740 0.7204 INDVLXY UCBVVK W-PXBB AZSNSA-N
LF.91 MOL005479 pentatriacont-17-en e
13.19 491.050 0.4326 BLCUZC CTSBVFS V-LAPDZ XRHSA-N LF.92 MOL005521 phytane 13.86 282.620 0.1084 GGYKPY
DKXLHN TI-VAMG GRTRSA-N
LF.93 MOL005528 2,6,10,14-tetrameth ylpentadecane
3.60 268.590 0.0915 XOJVVFB FDXDTE G-KDUR UIRLSA-N
LF.94 MOL005960 9-Octadecyne 10.70 250.520 0.0922 NKRBWI XXEQOW RY-UHFF FAOYSA-N
LF.95 MOL005961 10,13-Octadecadien oic acid, methyl ester
LF.96 MOL006209 cyanin 47.42 411.660 0.7592 ZNWVDI ROEWRD JT-DARP EHSRSA-N
LF.97 MOL007449 24-methylidenelop henol
44.19 412.770 0.7533 RSMKYR DCCSNY FM-AAG DOFLISA-N
LF.98 MOL007946 19435-97-3 33.04 222.410 0.0931 LHYHMM RYTDAR SZ-ZQDZI LKHSA-N
LF.99 MOL008159 TRIACONTANE 8.09 422.920 0.4150 JXTPJDDI CSTXJX-UHFFFAO YSA-N LF.100 MOL008172 daucosterol 3.65 576.950 0.6265 NPJICTM
ALKLTF W-FQZO OVCPSA-N
LF.101 MOL008173 daucosterol_qt 36.91 414.790 0.7532 KZJWDP NRJALLN S-ZBNQV YKFSA-N LF.102 MOL008400 glycitein 50.48 284.280 0.2383 DXYUAIF ZCFRPTH -UHFFFA OYSA-N LF.103 MOL008739 Solavetivone 36.73 218.370 0.0867 FGCUSSR
GQNHZR W-UMVB OHGHSA-N
LF.105 MOL009601 11-DECYLDOCO SANE
9.27 450.980 0.4015 ZTLKOY AJKRWS KL-UHFF FAOYSA-N
LF.106 MOL009602 12-decylheneicosan e
9.33 436.950 0.3721 WMQSSF YTIFHSF T-HKBQP EDESA-N
LF.107 MOL009603 13,17,21-trimethylt ritriacontane
10.92 507.100 0.5253 VPNSAYI YZOPVG L-YQMD EHACSA-N
LF.108 MOL009604 14b-pregnane 34.78 288.570 0.3372 JWMFYG XQPXQE EM-MTU NSFAGSA -N
LF.109 MOL009605 1,2,3,4,5-Pentamet hylcyclopentadiene
48.69 136.260 0.0264 WQIQNK QYEUMP BM-UHFF FAOYSA-N
LF.110 MOL009606 (4aS,7R)-7-isoprop enyl-1,4a-dimethyl-5,6,7,8-tetrahydron aphthalen-2-one
35.46 216.350 0.0966 YFZICPB AKZACE G-DOMZ BBRYSA-N
LF.111 MOL009607 (1R,4aR,5S,8aS)-1, 5-dimethyldecalin
59.44 166.340 0.0486 FLBCYSD GVKDEE A-IWDIQ UIJSA-N
LF.113 MOL009609 1,6-dimethyl-1-isop ropyl-1,2,3,4,4a,7-h exahydronaphthale ne
39.54 204.390 0.0813 QZKLOB UKAPLBS E-HIFRSB DPSA-N
LF.114 MOL009610 (1S,4aS,6S,8aR)-1, 6-dimethyldecalin
47.46 166.340 0.0477 SXLVBBL VYUOSK X-FIQHE RPVSA-N
LF.115 MOL009611 Stearyl iodide 6.22 380.450 0.1072 ZNJOCVL VYVOUG B-UHFFF AOYSA-N
LF.116 MOL009612 (24R)-4alpha-Meth yl-24-ethylcholesta -7,25-dien-3beta-yl acetate
46.36 482.870 0.8398 YXSNMS CMEXMD CO-ZDOZ IUNCSA-N
LF.117 MOL009613 24-Methylcholest-7 -en-3belta-ol
8.79 400.760 0.7155 PUGBZU WUTZUU CP-SRLX QNGGSA-N
LF.118 MOL009614 24-Methylcholesta-7,22-dien-3belta-ol
12.22 398.740 0.7200 QOXPZV ASXWSK KU-QDZF OBFWSA-N
LF.119 MOL009615 24-Methylenecyclo artan-3beta,21-diol
37.32 456.830 0.7975 FJXNINQ GUTYPN E-DLJSK DEVSA-N
LF.120 MOL009616 24-Methylenecyclo artanol ferulate
LF.121 MOL009617 24-ethylcholest-22-enol
37.09 414.790 0.7511 CSVWWL UMXNH WSU-YAS JBQHGSA -N
LF.122 MOL009618 24-ethylcholesta-5, 22-dienol
43.83 412.770 0.7564 HCXVJB MSMIARI N-KRUSZ OTOSA-N LF.123 MOL009619 Fucostanol 25.32 416.810 0.7468 LGJMUZ
UPVCAV PU-HRJG VYIJSA-N
LF.124 MOL009620 24-methyl-31-norla nost-9(11)-enol
38.00 428.820 0.7509 NWPXYR KVJLBSQ U-NTJPQ SOTSA-N
LF.125 MOL009621 24-methylenelanost -8-enol
42.37 440.830 0.7677 XJLZCPII LZRCPS-MCOFMK OSSA-N LF.126 MOL009622 Fucosterol 43.78 412.770 0.7567 OSELKO CHBMDK EJ-JUGJN GJRSA-N
LF.127 MOL009623 2,21-Dimethyldoco sane
11.18 338.740 0.2379 QQTULUI XVZMZA U-UHFFF AOYSA-N
LF.128 MOL009624 (2S,3S,4aR,8aR)-2, 3-dimethyldecalin
46.48 166.340 0.0475 UBGLIVP MNDOOT E-NNYUY HANSA-N
LF.129 MOL009625 2,6,10,15-tetrameth ylheptadecane
LF.130 MOL009626 2,6,10-trimethyl-he xadecane
4.03 268.590 0.0927 MHLZUZ MLIFKAL I-MOPGF XCFSA-N
LF.131 MOL009627 2,6,3-trimethyl-Do decane
3.84 212.470 0.0444 TWZSKZ FWKMZB HR-CABC VRRESA-N
LF.132 MOL009628 (2-fluoro-2-methox ycyclopropyl)benze ne
62.78 166.210 0.0521 GCXBCJB AQNROT A-VHSXE ESVSA-N
LF.133 MOL009629 2-methyl-5-ethyloct ane
6.17 156.350 0.0180 CQCKNP UKBOITA X-LLVKD ONJSA-N
LF.134 MOL009630 2-o-(beta-d-glucop yranosyl)-ascorbic acid
7.56 338.300 0.2445 MLSJBGY KDYSOA E-DCWM UDTNSA-N
LF.135 MOL009631 31-Norcyclolauden ol
38.68 440.830 0.8139 OSKBBW PZDJRQM S-TVCYA WOFSA-N
LF.136 MOL009632 31-norcycloartanol 8.92 414.790 0.7800 RXPPOA QPYLFCA S-RXEJFB RGSA-N LF.137 MOL009633
31-norlanost-9(11)-enol
38.35 414.790 0.7249 SZCKXG WHINUN KB-SNKU ZYNWSA -N LF.138 MOL009634 31-norlanosterol 42.20 412.770 0.7301 KLZWTH
LF.139 MOL009635 4,24-methyllophen ol
37.83 414.790 0.7500 AOQRDA LGACAK HI-AHSC MWHKSA -N
LF.140 MOL009636 4-((2Z,5E)-5-methy lhepta-2,5-dien-2-yl )cyclohex-1-ene
39.80 190.360 0.0452 IXISKIFR JMSNOJ-XITYOTO GSA-N
LF.141 MOL009637 4-[(Z,1R)-3-(4-met hoxyphenyl)-1-viny lprop-2-enyl]pheno l
43.47 266.360 0.1530 MTYGOT BQCBXZ QD-IJVD HGTGSA-N
LF.142 MOL009638 1-(2-hydrazino-4-m ethyl-5-pyrimidinyl )ethanone
38.53 166.210 0.0391 QYDALM MTLZBJF X-UHFFF AOYSA-N
LF.143 MOL009639 Lophenol 38.13 400.760 0.7140 LMYZQU NLYGJIHI -SPONXP ENSA-N
LF.144 MOL009640 4alpha,14alpha,24-t rimethylcholesta-8, 24-dienol
38.91 426.800 0.7577 GCZFZGB LBXBCJP -VXRRTD EQSA-N
LF.145 MOL009641 4alpha,24-dimethyl cholesta-7,24-dieno l
42.65 412.770 0.7530 KPIRFXV TLHBVFL -AAGDOF LISA-N LF.146 MOL009642 4alpha-methyl-24-e
thylcholesta-7,24-di enol
LF.147 MOL009643 5-Butylnonane 12.80 184.410 0.0267 YXSQPZ MAIVSY DV-UHFF FAOYSA-N
LF.148 MOL009644 6-Fluoroindole-7-D ehydrocholesterol
43.73 402.700 0.7222 HMEVHM IHKDZW LI-WXBC RLQESA-N
LF.149 MOL009645 7-O-Methylluteolin -6-C-beta-glucoside
1.25 480.460 0.8157 LDTLXT GZHCRG FD-HDUJ VMFKSA-N
LF.150 MOL009646 7-O-Methylluteolin -6-C-beta-glucoside _qt
40.77 318.300 0.3050 PHGRMB KBKPAX KQ-LLVK DONJSA-N
LF.151 MOL009647 7-bromomethyl-7-h exadecene
6.47 317.400 0.0788 XWACLF GKPLOH DI-ICFOK QHNSA-N
LF.152 MOL009648 9-Octylheptadecane 9.76 352.770 0.2023 ZLIOPNR OBPMBFI -UHFFFA OYSA-N LF.153 MOL009649 Anhydrorhodovibri
n
26.79 566.990 0.4600 OCDSWQ XGIQUZC F-AGVJH CIFSA-N
LF.154 MOL009650 Atropine 42.16 289.410 0.1930 RKUNBYI TZUJHSG -JJXSEGS LSA-N LF.155 MOL009651 Cryptoxanthin
monoepoxide
LF.156 MOL009652 Cycloartanolacetate 6.38 470.860 0.7994 RRIPWSL JXZPRIU-GUULDY RZSA-N LF.157 MOL009653 Cycloeucalenol 39.73 426.800 0.7945 HUNLTIZ
KNQDZEI -PGFZVW MDSA-N LF.158 MOL009654 Cyclofoetoside B 8.24 933.270 0.0758 JDYWIM
CSAUNO HC-VVQ WPGQES A-N LF.159 MOL009655 Cyclofoetoside
B_qt
10.92 492.820 0.7821 VGUDSE YLIKUOJ H-HUGZA VLDSA-N LF.160 MOL009656 (E,E)-1-ethyl
octadeca-3,13-dien oate
42.00 308.560 0.1936 WDXJYO KJLIZASF -RSIFQW QVSA-N
LF.161 MOL009657 Ethyl p-toluate 39.64 164.220 0.0351 NWPWRA WAUYIE LB-UHFF FAOYSA-N
LF.162 MOL009658 DGL 60.78 147.150 0.0214 WHUUTD BJXJRKM K-GSVOU GTGSA-N
LF.164 MOL009660 methyl
(1R,4aS,7R,7aS)-4a ,7-dihydroxy-7-met hyl-1-[(2S,3R,4S,5 S,6R)-3,4,5-trihydr oxy-6-(hydroxymet hyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydro cyclopenta[d]pyran -4-carboxylate
39.43 406.430 0.4656 RWMXK BUPLSNIJ L-VALIW VFLSA-N
LF.165 MOL009661 Ipolamiide_qt 139.96 244.270 0.1198 IAVUAK MWDUC OCS-CPO MMVLXS A-N LF.166 MOL009662 Lantadene A 38.68 552.870 0.5741 KCLIRHU
TOPOHKJ -DMKBD COSSA-N
LF.167 MOL009663 Maaliol 71.19 236.390 0.1461 BEGPRD HBWMCZ LC-SYZW TGEBSA-N
LF.168 MOL009664 Physalin A 91.71 526.580 0.2721 VELDOD QHYQSJO F-RLGRC WQRSA-N LF.169 MOL009665
Physcion-8-O-beta-D-gentiobioside
LF.170 MOL009666 Taurochenideixych olicacid
15.76 499.790 0.8753 BHTRKE VKTKCX OH-VNOL HDGTSA-N
LF.171 MOL009667 11Z-hexadecenoic acid
35.78 254.460 0.1002 JGMYDQ CXGIMH LL-WAY WQWQTS A-N LF.172 MOL009668 Zederone 48.97 246.330 0.1686 CVIVANC
KIBYAOP -BKILAB GBSA-N
LF.173 MOL009669 aminoethyl thiosulfite
72.15 141.240 0.0062 XTNGYW ONEKLZF U-UHFFF AOYSA-N
LF.174 MOL009670 2-Pyridylamine 79.05 94.130 0.0105 ICSNLGP SRYBMB D-UHFFF AOYSA-N LF.175 MOL009672 beta-Cholestanol 25.63 388.750 0.6735 QYIXCD
OBOSTCE I-QCYZZ NICSA-N LF.176 MOL009673 cis,trans-1,6-dimeth
yl-spiro-[4,5]-decan e
46.66 166.340 0.0476 NENGYS BMMAAP SK-GRYC IOLGSA-N
LF.177 MOL009674 cryptoxanthin 25.16 552.960 0.5714 DMASLK HVQRHN ES-GMK WGACXS A-N LF.178 MOL009675 Ethyl anisate 55.90 180.220 0.0439 FHUODB
LF.179 MOL009676 DGN 87.90 146.170 0.0205 ZDXPYRJ PNDTMR X-GSVOU GTGSA-N
LF.180 MOL009677 lanost-8-en-3beta-o l
34.23 428.820 0.7404 MBZYKE VPFYHD OH-BQNII TSRSA-N
LF.181 MOL009678 lanost-8-enol 34.23 428.820 0.7417 MBZYKE VPFYHD OH-ZSLN GYDASA-N
LF.182 MOL009679 lathosterol 13.78 386.730 0.6770 IZVFFXV YBHFIHY -SKCNUY ALSA-N LF.183 MOL009680 mutatoxanthin 5.71 570.930 0.5875 BCGQYM
DCTNZPS Y-JKCCE LRRSA-N
LF.184 MOL009681 Obtusifoliol 42.55 426.800 0.7565 MMNYK QIDRZNI KT-VSAD UBDNSA-N
LF.185 MOL009682 octahydro-4,4,8,8-t etramethyl-4a,7-me thano-4aH-naphth[ 1,8a-b]oxirene
15.76 220.390 0.1586 VQHLGZ RKOZIAB H-DRABB MOASA-N
LF.186 MOL009683 p-Nitrobenzoic acid octadecyl ester
LF.187 MOL009685 trans,trans-1,6-dim ethyl-spiro-[4,5]-de cane
53.38 166.340 0.0476 NENGYS BMMAAP SK-SDDR HHMPSA-N
LF.188 MOL010234 delta-Carotene 31.80 536.960 0.5464 WGIYGO DPCLMG QH-GOX CNPTKSA -N
RR.1 MOL000003 MTL 17.73 182.200 0.0337 FBPFZTC FMRRES A-KVTDH HQDSA-N RR.2 MOL000012 Arachic acid 16.66 312.600 0.1950 VKOBVW XKNCXX DE-UHFF FAOYSA-N
RR.3 MOL000131 EIC 41.90 280.500 0.1435 OYHQOL UKZRVU RQ-HZJY TTRNSA-N
RR.4 MOL000305 lauric acid 23.59 200.360 0.0436 POULHZ VOKOAJ MA-UHFF FAOYSA-N
RR.5 MOL000346 succinic acid 29.62 118.100 0.0121 KDYFGR WQOYBR FD-UHFF FAOYSA-N
RR.6 MOL000357 Sitogluside 20.63 576.950 0.6241 NPJICTM ALKLTF W-OFUA XYCQSA-N
RR.8 MOL000360 FER 39.56 194.200 0.0581 KSEBMY QBYZTD HS-HWK ANZROS A-N RR.9 MOL000399 Docosanoate 15.69 340.660 0.2605 UKMSUN
ONTOPOI O-UHFFF AOYSA-N
RR.10 MOL000414 Caffeate 54.97 180.170 0.0500 QAIPRVG ONGVQA S-RQOWE CAXSA-N
RR.11 MOL000449 Stigmasterol 43.83 412.770 0.7567 HCXVJB MSMIARI N-PHZDY DNGSA-N RR.12 MOL000732 Stachyose 3.25 666.660 0.5893 UQZIYBX SHAGNO E-XNSRJ BNMSA-N
RR.13 MOL000748 HMF 45.07 126.120 0.0194 NOEGNK MFWQHS LB-UHFF FAOYSA-N
RR.14 MOL000841 raffinose 11.79 504.500 0.6579 MUPFEK GTMRGP LJ-ZQSKZ DJDSA-N RR.15 MOL000842 sucrose 7.17 342.340 0.2273 CZMRCD
WAGMRE CN-UGD NZRGBS A-N RR.16 MOL001396 PENTADECYLIC
ACID
RR.17 MOL001436 leonuride 2.60 348.390 0.3284 VELYAQ RXBJLJA K-NAYR NRKNSA-N
RR.18 MOL001501 Daturic acid 18.51 270.510 0.1183 KEMQGT RYUADP NZ-UHFF FAOYSA-N
RR.19 MOL001709 methyl
(2E,4E)-hexadeca-2 ,4-dienoate
41.57 266.470 0.1186 ACUIYX OOZPHR RA-ZBM VRHCNS A-N RR.20 MOL001739 zoomaric acid 35.78 254.460 0.0993 SECPZKH
BENQXJG -FPLPWB NLSA-N RR.21 MOL001768 Sumiki's acid 52.44 142.120 0.0260 PCSKKIU
URRTAE M-UHFFF AOYSA-N
RR.22 MOL001772 Dihydro-beta-ionon e
26.25 194.350 0.0536 QJJDNZG PQDGND X-UHFFF AOYSA-N
RR.23 MOL002321 Pca 96.25 129.130 0.0204 ODHCTX KNWHHX JC-VKHM YHEASA-N
RR.24 MOL002819 catalpol 5.07 362.370 0.4391 LHDWRK ICQLTVD L-PZYDO OQISA-N
RR.26 MOL003202 8-epi-Loganic acid 4.43 376.400 0.4006 JNNGEA WILNVFF D-OZFVS FPVSA-N RR.27 MOL003331 Forsythiaside 3.05 624.650 0.6071 DTOUWT JYUCZJQ D-UJERW XFOSA-N
RR.28 MOL003333 acteoside 2.94 624.650 0.6245 FBSKJMQ YURKNS U-ZLSOW SIRSA-N
RR.29 MOL003688 2-(4-hydroxypheny l)ethyl
hexacosanoate
13.12 516.940 0.5330 OGHNTQ URJHAVE E-UHFFF AOYSA-N
RR.30 MOL003689 aeginetic acid 48.31 268.390 0.1273 JJYFOQH XDGGLP W-KCBV KARYSA-N
RR.31 MOL003690 Ajugol 16.87 348.390 0.3214 OUJVIWO UXFHEL C-WVFU VSCWSA-N
RR.32 MOL003691 Ajugoside 12.15 390.430 0.4453 GXCOLU LDKUAX JY-IOSZ WZNKSA -N RR.33 MOL003692 Ajugoside_qt 81.68 212.270 0.0840 CTUZXW
DQGVUP BU-ZNSH CXBVSA-N
RR.35 MOL003695 Cistanoside A 3.40 800.840 0.3313 GMWOA KCUMD WIIJ-QGC AOZQPS A-N RR.36 MOL003696 Cistanoside F 4.74 488.490 0.6876 IDVRYIV
YDAOHS S-RBGBI UDNSA-N
RR.37 MOL003697 methyl
9,10-methylene-hex adecanoate
22.94 282.520 0.1500 LQYIDOF TTFCXEO -DLBZAZ TESA-N
RR.38 MOL003698 (2S,3R,4R,5S,6R)-2-[[(1S,4aS,5R,7aR )-4a,5-dihydroxy-7-methylol-5,7a-dihy dro-1H-cyclopenta[ c]pyran-1-yl]oxy]-6 -methylol-tetrahydr opyran-3,4,5-triol
3.10 362.370 0.3680 WVHRUH MGDQLM BZ-QZPK KOLPSA-N
RR.39 MOL003699 melittoside_qt 40.00 200.210 0.0791 DRGSTOS LKMQFA W-BZNPZ CIMSA-N
RR.40 MOL003700 Dihydrocatalpol 3.58 364.390 0.4363 NYCXYI WXBJW WIL-PZY DOOQISA -N
RQZSA-N
RR.42 MOL003702 geniposide_qt 39.71 226.250 0.0987 YYWZXI MXXWR WFF-AVP PRXQKS A-N RR.43 MOL003703 glutinoside 21.33 398.830 0.5181 JWOORQ
MSHBLS DU-TUAN DBMESA-N
RR.44 MOL003704 Jiofuran 54.91 184.210 0.0601 RMJMFP NPBUGU MP-HFH MMWAZ SA-N RR.45 MOL003705 jioglutin A 90.70 250.700 0.1263 LEJFNTA
YIXQPJP-PVINKJP YSA-N RR.46 MOL003706 jioglutin B 90.71 250.700 0.1263 LEJFNTA
YIXQPJP-SAOQLZ GZSA-N RR.47 MOL003707 jioglutin C 2.55 232.260 0.1295 LVAWHT
OAFSCII W-PVINK JPYSA-N
RR.48 MOL003708 jioglutin D 39.02 246.290 0.1441 BVYJKU KAFKCK MT-QSJI WTKBSA-N
RR.50 MOL003710 jioglutolide 86.95 186.230 0.0645 LKZXAO PEOQRJL J-SZACM FPPSA-N RR.51 MOL003711 Jioglutoside A 3.92 346.370 0.3946 QMBUX
WAVZQ WFED-U WQUBDD FSA-N RR.52 MOL003712 methyl
(1S,4aS,7aS)-7-met hylene-1-[(2S,3R,4 S,5S,6R)-3,4,5-trih ydroxy-6-[[(2R,3R, 4R,5S,6R)-3,4,5-tri hydroxy-6-methyl-t etrahydropyran-2-y l]oxymethyl]tetrahy dropyran-2-yl]oxy-4a,5,6,7a-tetrahydr o-1H-cyclopenta[d] pyran-4-carboxylat e
28.27 518.570 0.8433 LOPVRR KXBOZT KE-NYV WMQHDS A-N
RR.53 MOL003713 Jioglutoside B_qt 89.22 210.250 0.0825 IKWDXP RWNNUE HL-BCMR RPTOSA-N
RR.55 MOL003715 Jionoside B 4.27 814.870 0.3453 FXFHFOS EURHWM O-JORIM XHSSA-N
RR.56 MOL003716 Melittoside 19.20 524.530 0.7998 LZKBAG SBRBMV BE-GVKB FFPQSA-N RR.57 MOL003717 METHYL
PALMITOLEATE
34.61 268.490 0.1172 IZFGRAG OVZCUF B-HJWR WDBZSA-N
RR.58 MOL003718 6-O-p-coumaroylaj ugol
26.13 524.570 0.8481 LOCASN ZLOPRAJ Y-UJJFBI GESA-N RR.59 MOL003719 methyl-2,6,10-trim
ethyltridecanoate
24.86 269.500 0.1012 UCZPHU WLLMKG EC-HUUC EWRRSA-N
RR.60 MOL003720 Purpureaside C 3.14 786.810 0.3767 FSBUXLD OLNLAB B-PASWB DLYSA-N
RR.61 MOL003721 Rehmaglutin B 64.62 236.670 0.1122 IRXIOTL CTXBESO -ZKXBHB SRSA-N RR.62 MOL003722 (3aS,4R,6aS)-4-hyd
roxy-6,6a-dimethyl ol-3a,4-dihydro-3H -cyclopenta[d]furan -2-one
RR.63 MOL003723 (2S,3R,4S,5S,6R)-2 -[(1R,2R)-2-hydrox y-2-[(E,3S)-3-hydr oxybut-1-enyl]-1,3, 3-trimethylcyclohe xoxy]-6-(hydroxym ethyl)tetrahydropyr an-3,4,5-triol
8.43 390.530 0.3324 ICINSKFE NWFTQI-UNYLST HLSA-N
RR.64 MOL003724 (2S,3R,4S,5S,6R)-2 -[(1R,2R)-2-hydrox y-2-[(E,3R)-3-hydr oxybut-1-enyl]-1,3, 3-trimethylcyclohe xoxy]-6-(hydroxym ethyl)tetrahydropyr an-3,4,5-triol
3.24 390.530 0.3324 ICINSKFE NWFTQI-BHYGOW NVSA-N
RR.65 MOL003725 Rehmaionoside C 12.89 388.510 0.3360 UUBHXY INEPOW QI-XHWT UMPSSA-N
RR.66 MOL003726 rehmannioside B 2.05 524.530 0.8824 DLYKKF LQWHNO KY-CVBY GUCWSA -N
RR.68 MOL003728 6-O-p-hydroxybenz oylajugol
4.53 468.500 0.8109 MYLAQA LEHHPXF U-VJLNBI BBSA-N
RR.69 MOL003729 (3R)-2,6,6-trimethy l-3-[(2R,3R,4S,5S, 6R)-3,4,5-trihydrox y-6-(hydroxymethy l)oxan-2-yl]oxycycl ohexene-1-carboxyl ic acid
13.59 346.420 0.2576 ITYUWP GZACWP PQ-QLDI ZCGWSA-N
RR.70 MOL003730 Rehmannioside A 25.95 524.530 0.8712 DTNSOIS BYQKHC S-XTOBS YSVSA-N
RR.71 MOL003731 Rehmaglutin A 29.70 202.230 0.0989 QMQZZR SFTSGWJ A-FJYMV OSHSA-N RR.72 MOL003732 Rehmaglutin D 57.03 220.670 0.0966 OFZRLVS QPBQNQ B-FJYMV OSHSA-N
RR.73 MOL003733 6-O-vanilloylajugol 23.44 484.500 0.8393 GXSVXS KQLOML IY-WIBT VNBPSA-N
RR.75 MOL003735 aucubin 4.17 346.370 0.3331 RJWJHRP NHPHBR N-FKVJW ERZSA-N
RR.76 MOL003736 Acetylcatalpol 5.53 402.440 0.5848 HDMCWF HTAHTH FU-FCOS RPKJSA-N
CC.1 MOL000019 D-Camphene 34.98 136.260 0.0390 CRPUJAZ IXJMDBK -DTWKU NHWSA-N CC.2 MOL000024 alpha-humulene 22.98 204.390 0.0611 FAMPSK
ZZVDUY OS-HRGU GZIWSA-N
CC.3 MOL000035 beta-Selinene 24.39 204.390 0.0811 YOVSPT NQHMDJ AG-QLFB SQMISA-N
CC.4 MOL000057 DIBP 49.63 278.380 0.1307 MGWAV DBGNNK XQV-UHF FFAOYSA -N
CC.5 MOL000069 palmitic acid 19.30 256.480 0.0986 IPCSVZSS VZVIGE-UHFFFAO YSA-N CC.6 MOL000117 Cymol 27.20 134.240 0.0225 HFPZCAJ
ZSCWRB C-UHFFF AOYSA-N
CC.8 MOL000119 ZINC02040970 40.43 222.410 0.0601 FQTLCLS UCSAZD Y-GOFCX VBSSA-N
CC.9 MOL000122 1,8-cineole 39.73 154.280 0.0490 WEEGYL XZBRQI MU-WAA GHKOSS A-N CC.10 MOL000125 (-)-alpha-Pinene 46.25 136.260 0.0526 GRWFGV
WFFZKL TI-IUCAK ERBSA-N
CC.11 MOL000126 (-)-nopinene 44.84 136.260 0.0526 WTARUL DDTDQW MU-IUCA KERBSA-N
CC.12 MOL000128 NERYLACETATE 25.94 196.320 0.0418 HIGQPQR QIQDZMP -DHZHZO JOSA-N
CC.13 MOL000130 CAM 67.17 152.260 0.0530 DSSYKIV IOFKYAU -XCBNKY QSSA-N CC.14 MOL000131 EIC 41.90 280.500 0.1435 OYHQOL
UKZRVU RQ-HZJY TTRNSA-N
CC.15 MOL000166 ZINC01609418 21.62 222.410 0.0676 RGZSQW QPBWRI AQ-LSDH HAIUSA-N
CC.17 MOL000172 Furol 34.35 96.090 0.0104 HYBBIBN JHNGZA N-UHFFF AOYSA-N
CC.18 MOL000193 (Z)-caryophyllene 30.29 204.390 0.0899 NPNUFJA VOOONJ E-BLOBH POZSA-N
CC.19 MOL000197 Myrcene 24.96 136.260 0.0153 UAHWPY UMFXYFJ Y-UHFFF AOYSA-N
CC.20 MOL000198 (R)-linalool 39.80 154.280 0.0227 CDOSHB SSFJOMG T-JTQLQI EISA-N CC.21 MOL000201 p-Ocimene 15.06 136.260 0.0152 IHPKGUQ
CSIINRJ-CSKARU KUSA-N CC.22 MOL000202 Moslene 33.02 136.260 0.0222 YKFLAY DHMOAS IY-UHFFF AOYSA-N
CC.23 MOL000208 ()-Aromadendrene 55.74 204.390 0.1042 ITYNGVS TWVVPIC -XVIXHA IJSA-N
CC.24 MOL000219 BOX 31.55 121.120 0.0202 WPYMKL BDIGXBT P-UHFFF AOYSA-N
CC.26 MOL000247 (Z,Z)-farnesol 41.14 222.410 0.0587 CRDAMV ZIKSXKF V-FBXUG WQNSA-N
CC.27 MOL000249 Methylcinnamate 18.42 162.200 0.0354 CCRCUPL GCSFEDV -BQYQJA HWSA-N CC.28 MOL000250 cis-Cinnamaldehyd
e
27.21 132.170 0.0226 KJPRLN WUNMB NBZ-DAX SKMNVS A-N CC.29 MOL000254 eugenol 56.24 164.220 0.0365 RRAFCD
WBNXTK KO-UHFF FAOYSA-N
CC.30 MOL000266 beta-Cubebene 32.81 204.390 0.1086 FSRZGYR CMPZNJF -KHMAM NHCSA-N CC.31 MOL000431 coumarin 29.17 146.150 0.0430 ZYGHJZD HTFUPRJ-UHFFFAO YSA-N CC.32 MOL000475 anethole 32.49 148.220 0.0278 RUVINXP
YWBROJ D-ONEGZ ZNKSA-N
CC.34 MOL000489 (1S,4aR,8aR)-1-iso propyl-7-methyl-4-methylene-2,3,4a,5, 6,8a-hexahydro-1H -naphthalene
19.80 204.390 0.0773 WRHGOR WNJGOV QY-KKU MJFAQSA -N
CC.35 MOL000608 ()-Terpinen-4-ol 81.41 154.280 0.0323 WRYLYD PHFGVW KC-SNVB AGLBSA-N
CC.36 MOL000612 (-)-alpha-cedrene 55.56 204.390 0.1050 IRAQOCY XUMOFC W-OSFYF WSMSA-N
CC.37 MOL000615 delta-amorphene 17.95 204.390 0.0772 FUCYIEX QVQJBK Y-ZFWW WQNUSA -N
CC.38 MOL000666 hexanal 55.71 100.180 0.0056 JARKCY VAAOWB JS-UHFFF AOYSA-N
CC.39 MOL000675 oleic acid 33.13 282.520 0.1424 ZQPPMH VWECSIR J-KTKRTI GZSA-N
CC.40 MOL000677 (1R,4R)-4-isopropy l-1,6-dimethyltetral in
CC.41 MOL000698 (R)-(-)-alpha-Phella ndrene
27.51 136.260 0.0223 OGLDWX ZKYODS OB-SNVB AGLBSA-N
CC.42 MOL000699 m-Cymol 48.85 134.240 0.0226 XCYJPXQ ACVEIOS -UHFFFA OYSA-N CC.43 MOL000704 styrene 29.55 104.160 0.0133 PPBRXRY
QALVLM V-UHFFF AOYSA-N
CC.44 MOL000708 WLN: VHR 32.63 106.130 0.0142 HUMNYL RZRPPJD N-UHFFF AOYSA-N
CC.45 MOL000860 stearic acid 17.83 284.540 0.1409 QIQXTHQ IDYTFRH -UHFFFA OYSA-N CC.46 MOL000864 MYS 13.98 212.470 0.0492 YCOZIPA
WZNQLM R-UHFFF AOYSA-N
CC.47 MOL000868 LFA 8.46 282.620 0.1300 CBFCDTF DPHXCN Y-UHFFF AOYSA-N
CC.50 MOL000911 Terpilene 33.95 136.260 0.0222 YHQGMY UVUMAZ JR-UHFFF AOYSA-N
CC.51 MOL000927 α-muurolene 17.24 204.390 0.0773 QMAYB MKBYCG XDH-RBS FLKMAS A-N CC.52 MOL000932 alpha-Farnesene 21.70 204.390 0.0472 CXENHB
SYCFFKJ S-VDQVF BMKSA-N CC.53 MOL000991 cinnamaldehyde 31.99 132.170 0.0227 KJPRLN
WUNMB NBZ-QPJJ XVBHSA-N
CC.54 MOL001123 muurolene 19.50 204.390 0.0772 QMAYB MKBYCG XDH-ZN MIVQPW SA-N CC.55 MOL001201 (1R,5R,7S)-4,7-dim
ethyl-7-(4-methylp ent-3-enyl)bicyclo[ 3.1.1]hept-3-ene
16.23 204.390 0.0901 YMBFCQ PIMVLNI U-KFWW JZLASA-N
CC.56 MOL001237 o-Acetyltoluene 38.96 134.190 0.0248 YXWWH NCQZBV ZPV-UHF FFAOYSA -N
CC.58 MOL001393 myristic acid 21.18 228.420 0.0668 TUNFSRH WOTWD NC-UHFF FAOYSA-N
CC.59 MOL001578 Hypnon 48.19 120.160 0.0186 KWOLFJP FCHCOC G-UHFFF AOYSA-N
CC.60 MOL001579 germacrene 15.06 208.430 0.0560 IQSPYJZC WMAJLU -CYSUXK ILSA-N CC.61 MOL001599 α-cubebol 64.81 208.380 0.0857 BOBTWV
ZHSPRDF C-OUCAD QQQSA-N
CC.62 MOL001600 copaene 29.47 204.390 0.1240 VLXDPFL IRFYIME-QRTUWB SPSA-N CC.63 MOL001602 1,4-cadinadiene 16.73 204.390 0.0772 JUQGWB
AOQUBV FP-GZBF AFLISA-N
CC.64 MOL001619 UPL 8.52 268.590 0.1090 LQERIDT XQFOHK A-UHFFF AOYSA-N
CC.65 MOL001739 zoomaric acid 35.78 254.460 0.0993 SECPZKH BENQXJG -FPLPWB NLSA-N CC.66 MOL001853 2-Acetyl-6-methox
ynaphthalene
CC.67 MOL001862 Cadalin 12.96 198.330 0.0788 VMOJIHD TVZTGD O-UHFFF AOYSA-N
CC.68 MOL002003 (-)-Caryophyllene oxide
32.67 220.390 0.1293 NVEQFIO ZRFFVF W-GUIRC DHDSA-N
CC.69 MOL002085 alpha-Cubebene 16.73 204.390 0.1085 XUEHVO LRMXNR KQ-KHM AMNHCS A-N CC.70 MOL002225 Styrone 38.35 134.190 0.0220 OOCCDE
MITAIZT P-QPJJXV BHSA-N
CC.71 MOL002295 cinnamic acid 19.68 148.170 0.0295 WBYWA XJHAXSJ NI-VOTS OKGWSA -N
CC.72 MOL002458 ZINC01850974 78.86 154.280 0.0505 IAIHUHQ CLTYTSF -QXFUBD JGSA-N CC.73 MOL002496 Sulcatone 26.36 126.220 0.0121 UHEPJGU
LSIKKTP-UHFFFAO YSA-N CC.74 MOL002502 copaene 24.08 204.390 0.1240 VLXDPFL
IRFYIME-AIEDFZF USA-N CC.75 MOL002526 3691-11-0 23.66 204.390 0.0722 YHAJBL
CC.76 MOL002541 WLN: VH2R 19.01 134.190 0.0222 YGCZTX ZTJXYW CO-UHFF FAOYSA-N
CC.77 MOL002697 junipene 44.07 204.390 0.1083 PDSNLYS ELAIEBU -ABHRYQ DASA-N CC.78 MOL002836 anisaldehyde 21.54 136.160 0.0245 ZRSNZIN
YAWTAH E-UHFFF AOYSA-N
CC.79 MOL002841 l-alpha-Fenchone 72.64 152.260 0.0507 LHXDLQ BQYFFV NW-OIBJ UYFYSA-N
CC.80 MOL002972 (4S)-1-methyl-4-(6-methylhepta-1,5-di en-2-yl)cyclohexen e
20.30 204.390 0.0555 XZRVRY FILCSYSP -OAHLLO KOSA-N
CC.81 MOL003032 BZM 18.64 212.260 0.0858 SESFRYS PDFLNCH -UHFFFA OYSA-N CC.82 MOL003047 [(1S)-endo]-(-)-Bor
neol
83.54 154.280 0.0528 DTGKSK DOIYIVQ L-QXFUB DJGSA-N CC.83 MOL003521 Isohomogenol 32.61 178.250 0.0427 NNWHUJ
CUHAEL CL-SNAW JCMRSA-N
CC.85 MOL003523 hexadec-11-enal 31.71 238.460 0.0808 AMTITF MUKRZZ EE-AATR IKPKSA-N
CC.86 MOL003524 Benzenepropanol 36.57 136.210 0.0216 VAJVDSV GBWFCL W-UHFFF AOYSA-N
CC.87 MOL003525 Pyruvophenone 35.93 148.170 0.0302 BVQVLAI MHVDZE L-UHFFF AOYSA-N
CC.88 MOL003526 Cinnamyl acetate 21.15 176.230 0.0441 WJSDHU CWMSHD CR-VMPI TWQZSA-N
CC.89 MOL003527 Tyranton 58.34 116.180 0.0124 SWXVUI WOUIDP GS-UHFF FAOYSA-N
CC.90 MOL003528 METHYLBENZO FURAN
54.35 132.170 0.0322 GBGPVU AOTCNZ PT-UHFF FAOYSA-N
CC.91 MOL003529 m-Methylacetophe none
40.63 134.190 0.0239 FSPSELP MWGWD RY-UHFF FAOYSA-N
CC.92 MOL003530 O-METHOXYCIN NAMALDEHYDE
26.52 162.200 0.0372 KKVZAV RSVHUSP L-GQCTY LIASA-N
CC.93 MOL003531 3-methoxycinnamal dehyde
CC.94 MOL003532 (1R)-1-(4-methylph enyl)ethanol
23.64 136.210 0.0235 JESIHYIJ KKUWIS-MRVPVS SYSA-N CC.95 MOL003533 Bicyclo[4.4.0]dec-1
-ene,2-isopropy-5-methyl-9-methylen e-
19.78 204.390 0.0772 FTSINDM ZMFBWF S-JSGCOS HPSA-N
CC.96 MOL003534 CADINENE 17.12 204.390 0.0774 USDOQC CMRDNV AH-KKU MJFAQSA -N
CC.97 MOL003535 1,1,6-trimethyl-2H-naphthalene
24.94 172.290 0.0616 RTUMCN DCAVLX EP-UHFF FAOYSA-N
CC.98 MOL003536 T-Cadinol 28.59 222.410 0.0931 LHYHMM RYTDAR SZ-XQLP TFJDSA-N
CC.99 MOL003537 T-Muurolol 30.41 222.410 0.0931 LHYHMM RYTDAR SZ-AJNG GQMLSA-N
CC.100 MOL003538 ()-Ledene 51.84 204.390 0.1040 WGTRJV CFDUCK CM-FMK GYKFTS A-N FTB.1 MOL000358 beta-sitosterol 36.91 414.790 0.7512 KZJWDP
NRJALLN S-VJSFXX LFSA-N FTB.2 MOL000365 syringaresinol 3.29 418.480 0.7227 KOWMJR
FTB.3 MOL001004 pelargonidin 37.99 271.260 0.2120 SAURRTS FHXYOS N-UHFFF AOYSA-N
FTB.4 MOL003171 2,5-Dimethoxybenz oquinone
8.72 168.160 0.0412 RMMPZD DLWLAL LJ-UHFFF AOYSA-N
FTB.5 MOL004440 Peimisine 57.40 427.690 0.8055 KYELXPJ VGNZIGC -GKFGJC LESA-N FTB.6 MOL004442 Pelargonidin-3,5-di
glucoside
10.96 595.580 0.7557 YZIWUQ DWVPEK FW-ZOTF FYTFSA-N
FTB.7 MOL004443 Zhebeiresinol 58.72 280.300 0.1938 AUXYOV QIZNPKS O-KKFJD GPESA-N
FTB.8 MOL004444 Ziebeimine 64.25 413.710 0.7049 OEJGVN MSFPGDP P-BDFZT FKFSA-N FTB.9 MOL004445 Verticine 17.42 431.730 0.6683 IUKLSMS EHKDIIP-BZMYINF QSA-N FTB.10 MOL004446 6-Methoxyl-2-acety
l-3-methyl-1,4-nap hthoquinone-8-O-b eta-D-glucopyranos ide
