> Benzenoids / Benzene and substituted derivatives / Methoxybenzenes / Dimethoxybenzenes
|
Methyleugenol
|
7127 |
Click to see
COC1=C(C=C(C=C1)CC=C)OC
|
178.23 |
unknown |
https://doi.org/10.1021/NP50046A033 |
> Benzenoids / Phenol ethers / Anisoles
|
1,3,5-trimethoxy-2-[(Z)-prop-1-enyl]benzene
|
22298476 |
Click to see
CC=CC1=C(C=C(C=C1OC)OC)OC
|
208.25 |
unknown |
https://doi.org/10.1016/S0367-326X(02)00167-3 |
1,3,5-Trimethoxy-2-prop-1-enylbenzene
|
610380 |
Click to see
CC=CC1=C(C=C(C=C1OC)OC)OC
|
208.25 |
unknown |
https://doi.org/10.1016/S0367-326X(02)00167-3 https://doi.org/10.1016/S0031-9422(98)00100-9 |
1,3,5-Trimethoxy-2-propenylbenzene
|
643381 |
Click to see
CC=CC1=C(C=C(C=C1OC)OC)OC
|
208.25 |
unknown |
https://doi.org/10.1016/S0031-9422(98)00100-9 |
Elemicin
|
10248 |
Click to see
COC1=CC(=CC(=C1OC)OC)CC=C
|
208.25 |
unknown |
https://doi.org/10.1021/NP50046A033 |
Estragole
|
8815 |
Click to see
COC1=CC=C(C=C1)CC=C
|
148.20 |
unknown |
https://doi.org/10.1021/NP50046A033 |
gamma-Asarone
|
636750 |
Click to see
COC1=CC(=C(C=C1CC=C)OC)OC
|
208.25 |
unknown |
https://doi.org/10.1016/S0031-9422(98)00100-9 |
Isoelemicin
|
5318557 |
Click to see
CC=CC1=CC(=C(C(=C1)OC)OC)OC
|
208.25 |
unknown |
https://doi.org/10.1021/NP50046A033 |
> Benzenoids / Phenols / 1-hydroxy-2-unsubstituted benzenoids
|
4-Allylphenol
|
68148 |
Click to see
C=CCC1=CC=C(C=C1)O
|
134.17 |
unknown |
via CMAUP database |
> Benzenoids / Phenols / Benzenediols / Catechols
|
4-Allylbenzene-1,2-diol
|
70775 |
Click to see
C=CCC1=CC(=C(C=C1)O)O
|
150.17 |
unknown |
via CMAUP database |
> Hydrocarbons / Saturated hydrocarbons / Alkanes
|
Tridecane
|
12388 |
Click to see
CCCCCCCCCCCCC
|
184.36 |
unknown |
https://doi.org/10.1021/NP50046A033 |
> Hydrocarbons / Unsaturated hydrocarbons / Branched unsaturated hydrocarbons
|
gamma-Terpinene
|
7461 |
Click to see
CC1=CCC(=CC1)C(C)C
|
136.23 |
unknown |
https://doi.org/10.1021/NP50046A033 |
> Lipids and lipid-like molecules / Fatty Acyls / Fatty acids and conjugates / Long-chain fatty acids
|
Stearic Acid
|
5281 |
Click to see
CCCCCCCCCCCCCCCCCC(=O)O
|
284.50 |
unknown |
https://doi.org/10.1055/S-0028-1097204 |
> Lipids and lipid-like molecules / Prenol lipids / Monoterpenoids / Acyclic monoterpenoids
|
2,6-Dimethyl-2,4,6-octatriene
|
5368821 |
Click to see
CC=C(C)C=CC=C(C)C
|
136.23 |
unknown |
https://doi.org/10.1021/NP50046A033 |
beta-OCIMENE, (3E)-
|
5281553 |
Click to see
CC(=CCC=C(C)C=C)C
|
136.23 |
unknown |
https://doi.org/10.1021/NP50046A033 |
beta-Ocimene, (3Z)-
|
5320250 |
Click to see
CC(=CCC=C(C)C=C)C
|
136.23 |
unknown |
https://doi.org/10.1021/NP50046A033 |
Linalool, (+/-)-
|
6549 |
Click to see
CC(=CCCC(C)(C=C)O)C
|
154.25 |
unknown |
https://doi.org/10.1021/NP50046A033 |
Myrcene
|
31253 |
Click to see
CC(=CCCC(=C)C=C)C
|
136.23 |
unknown |
https://doi.org/10.1021/NP50046A033 |
> Lipids and lipid-like molecules / Prenol lipids / Monoterpenoids / Aromatic monoterpenoids
|
p-CYMENE
|
7463 |
Click to see
CC1=CC=C(C=C1)C(C)C
|
134.22 |
unknown |
https://doi.org/10.1021/NP50046A033 |
> Lipids and lipid-like molecules / Prenol lipids / Monoterpenoids / Bicyclic monoterpenoids
|
(1R)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-2-ene
|
6451618 |
Click to see
CC1=CCC2(C1C2)C(C)C
|
136.23 |
unknown |
https://doi.org/10.1021/NP50046A033 |
3-Carene
|
26049 |
Click to see
CC1=CCC2C(C1)C2(C)C
|
136.23 |
unknown |
https://doi.org/10.1021/NP50046A033 |
alpha-PINENE
|
6654 |
Click to see
CC1=CCC2CC1C2(C)C
|
136.23 |
unknown |
https://doi.org/10.1021/NP50046A033 |
beta-Pinene
|
14896 |
Click to see
CC1(C2CCC(=C)C1C2)C
|
136.23 |
unknown |
https://doi.org/10.1021/NP50046A033 |
Bicyclo[3.1.0]hex-2-ene, 2-methyl-5-(1-methylethyl)-
|
17868 |
Click to see
CC1=CCC2(C1C2)C(C)C
|
136.23 |
unknown |
https://doi.org/10.1021/NP50046A033 |
Camphene
|
6616 |
Click to see
CC1(C2CCC(C2)C1=C)C
|
136.23 |
unknown |
https://doi.org/10.1007/BF02860485 |
Sabinen
|
18818 |
Click to see
CC(C)C12CCC(=C)C1C2
|
136.23 |
unknown |
https://doi.org/10.1021/NP50046A033 |
> Lipids and lipid-like molecules / Prenol lipids / Monoterpenoids / Menthane monoterpenoids
|
alpha-PHELLANDRENE
|
7460 |
Click to see
CC1=CCC(C=C1)C(C)C
|
136.23 |
unknown |
https://doi.org/10.1021/NP50046A033 |
alpha-Terpinene
|
7462 |
Click to see
CC1=CC=C(CC1)C(C)C
|
136.23 |
unknown |
https://doi.org/10.1021/NP50046A033 |
Limonene, (+/-)-
|
22311 |
Click to see
CC1=CCC(CC1)C(=C)C
|
136.23 |
unknown |
https://doi.org/10.1021/NP50046A033 |
Terpinolene
|
11463 |
Click to see
CC1=CCC(=C(C)C)CC1
|
136.23 |
unknown |
https://doi.org/10.1021/NP50046A033 |
> Lipids and lipid-like molecules / Prenol lipids / Sesquiterpenoids
|
(-)-beta-Bourbonene
|
324224 |
Click to see
CC(C)C1CCC2(C1C3C2CCC3=C)C
|
204.35 |
unknown |
https://doi.org/10.1021/NP50046A033 |
(+)-delta-Cadinene
|
441005 |
Click to see
CC1=CC2C(CCC(=C2CC1)C)C(C)C
|
204.35 |
unknown |
https://doi.org/10.1021/NP50046A033 |
(1R,2S,7S,8S)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene
|
92042749 |
Click to see
CC1=CCC2C3C1C2(CCC3C(C)C)C
|
204.35 |
unknown |
https://doi.org/10.1021/NP50046A033 |
(1R,4aR,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
|
5315594 |
Click to see
CC1=CC2C(CCC(C2CC1)(C)O)C(C)C
|
222.37 |
unknown |
https://doi.org/10.1021/NP50046A033 |
(3R,6E)-nerolidol
|
11241545 |
Click to see
CC(=CCCC(=CCCC(C)(C=C)O)C)C
|
222.37 |
unknown |
https://doi.org/10.1021/NP50046A033 |
1-Ethenyl-1,2-dimethyl-4-propan-2-ylidene-2-prop-1-en-2-ylcyclohexane
|
5317024 |
Click to see
CC(=C1CCC(C(C1)(C)C(=C)C)(C)C=C)C
|
218.38 |
unknown |
https://doi.org/10.1021/NP50046A033 |
2-Isopropenyl-1-methyl-4-(1-methylethylidene)-1-vinylcyclohexane
|
6432312 |
Click to see
CC(=C1CCC(C(C1)C(=C)C)(C)C=C)C
|
204.35 |
unknown |
https://doi.org/10.1021/NP50046A033 |
3-Farnesyl-4-hydroxybenzoesaure
|
54248366 |
Click to see
CC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)O)C)C)C
|
342.50 |
unknown |
https://doi.org/10.1016/S0367-326X(02)00167-3 https://doi.org/10.1021/NP50056A037 |
4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
|
10914851 |
Click to see
CC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)O)C)C)C
|
342.50 |
unknown |
https://doi.org/10.1016/S0367-326X(02)00167-3 |
beta-Bourbonene
|
62566 |
Click to see
CC(C)C1CCC2(C1C3C2CCC3=C)C
|
204.35 |
unknown |
https://doi.org/10.1021/NP50046A033 |
beta-CARYOPHYLLENE OXIDE
|
1742210 |
Click to see
CC1(CC2C1CCC3(C(O3)CCC2=C)C)C
|
220.35 |
unknown |
https://doi.org/10.1016/S0367-326X(02)00167-3 |
Cadina-1(10),4-diene
|
10223 |
Click to see
CC1=CC2C(CCC(=C2CC1)C)C(C)C
|
204.35 |
unknown |
https://doi.org/10.1021/NP50046A033 |
Caryophyllene
|
5281515 |
Click to see
CC1=CCCC(=C)C2CC(C2CC1)(C)C
|
204.35 |
unknown |
https://doi.org/10.1021/NP50046A033 |
Caryophyllene epoxide
|
14350 |
Click to see
CC1(CC2C1CCC3(C(O3)CCC2=C)C)C
|
220.35 |
unknown |
https://doi.org/10.1016/S0367-326X(02)00167-3 |
Copaene
|
19725 |
Click to see
CC1=CCC2C3C1C2(CCC3C(C)C)C
|
204.35 |
unknown |
https://doi.org/10.1021/NP50046A033 |
Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-
|
89316 |
Click to see
CC(C)C1=CC(C(CC1)(C)C=C)C(=C)C
|
204.35 |
unknown |
https://doi.org/10.1021/NP50046A033 |
delta-Cadinol
|
3084311 |
Click to see
CC1=CC2C(CCC(C2CC1)(C)O)C(C)C
|
222.37 |
unknown |
https://doi.org/10.1021/NP50046A033 |
delta-Elemene
|
12309449 |
Click to see
CC(C)C1=CC(C(CC1)(C)C=C)C(=C)C
|
204.35 |
unknown |
https://doi.org/10.1021/NP50046A033 |
gamma-Muurolene
|
12313020 |
Click to see
CC1=CC2C(CC1)C(=C)CCC2C(C)C
|
204.35 |
unknown |
https://doi.org/10.1021/NP50046A033 |
Humulene
|
5281520 |
Click to see
CC1=CCC(C=CCC(=CCC1)C)(C)C
|
204.35 |
unknown |
https://doi.org/10.1021/NP50046A033 |
Nerolidol
|
8888 |
Click to see
CC(=CCCC(=CCCC(C)(C=C)O)C)C
|
222.37 |
unknown |
https://doi.org/10.1021/NP50046A033 |
> Lipids and lipid-like molecules / Prenol lipids / Sesquiterpenoids / Elemane sesquiterpenoids
|
2-(4-Ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)propan-2-ol
|
547972 |
Click to see
CC(=C)C1CC(CCC1(C)C=C)C(C)(C)O
|
222.37 |
unknown |
https://doi.org/10.1021/NP50046A033 |
Beta-Elemene
|
6918391 |
Click to see
CC(=C)C1CCC(C(C1)C(=C)C)(C)C=C
|
204.35 |
unknown |
https://doi.org/10.1021/NP50046A033 |
Elemol
|
92138 |
Click to see
CC(=C)C1CC(CCC1(C)C=C)C(C)(C)O
|
222.37 |
unknown |
https://doi.org/10.1021/NP50046A033 |
> Lipids and lipid-like molecules / Prenol lipids / Sesquiterpenoids / Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
|
beta-EUDESMOL
|
91457 |
Click to see
CC12CCCC(=C)C1CC(CC2)C(C)(C)O
|
222.37 |
unknown |
https://doi.org/10.1021/NP50046A033 |
> Lipids and lipid-like molecules / Prenol lipids / Terpene glycosides
|
[(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
|
14414526 |
Click to see
CC(C)CC(=O)OC1C2C(CC(C2(COC(=O)C)O)OC(=O)C)C(=CO1)COC3C(C(C(C(O3)CO)O)O)O
|
562.60 |
unknown |
via CMAUP database |
[(1S,4aS,7R,7aS)-7-(acetyloxymethyl)-7-hydroxy-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
|
101316456 |
Click to see
CC(C)CC(=O)OC1C2C(CCC2(COC(=O)C)O)C(=CO1)COC3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)O)O
|
650.70 |
unknown |
via CMAUP database |
Furcatoside A
|
101316455 |
Click to see
CC(C)CC(=O)OC1C2C(CCC2(COC(=O)C)O)C(=CO1)COC3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)O)O
|
650.70 |
unknown |
via CMAUP database |
> Lipids and lipid-like molecules / Prenol lipids / Terpene lactones / Sesquiterpene lactones / Germacranolides and derivatives
|
[(1S,2R,4R,7E,10S)-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] (E)-2-methylbut-2-enoate
|
101289789 |
Click to see
CC=C(C)C(=O)OC1CC(=CCCC2(C(O2)C3C1=C(C(=O)O3)COC(=O)C)C)C
|
404.50 |
unknown |
https://doi.org/10.1016/S0031-9422(98)00100-9 |
> Lipids and lipid-like molecules / Prenol lipids / Triterpenoids
|
alpha-Amyrin palmitate
|
10394654 |
Click to see
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4C(C(CC5)C)C)C)C)C)C
|
665.10 |
unknown |
via CMAUP database |
beta-Amyrin acetate
|
92156 |
Click to see
CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C
|
468.80 |
unknown |
via CMAUP database |
Ursolic Acid
|
64945 |
Click to see
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O
|
456.70 |
unknown |
via CMAUP database |
> Lipids and lipid-like molecules / Steroids and steroid derivatives / Stigmastanes and derivatives
|
Beta-Sitosterol
|
222284 |
Click to see
CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
|
414.70 |
unknown |
via CMAUP database |
Sitogluside
|
5742590 |
Click to see
CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C
|
576.80 |
unknown |
via CMAUP database |
> Organic acids and derivatives / Carboxylic acids and derivatives / Dicarboxylic acids and derivatives
|
Butanedioate;hydron
|
21952380 |
Click to see
[H+].[H+].C(CC(=O)[O-])C(=O)[O-]
|
118.09 |
unknown |
via CMAUP database |
> Organic oxygen compounds / Organooxygen compounds / Carbohydrates and carbohydrate conjugates / Glycosyl compounds / Phenolic glycosides
|
(2Z)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid
|
54036359 |
Click to see
C1=CC(=CC=C1C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O
|
326.30 |
unknown |
via CMAUP database |
Furcatin
|
442789 |
Click to see
C=CCC1=CC=C(C=C1)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
|
428.40 |
unknown |
via CMAUP database |
> Organoheterocyclic compounds / Benzodioxoles
|
1-(1,3-Benzodioxol-5-yl)-1-propanone
|
95682 |
Click to see
CCC(=O)C1=CC2=C(C=C1)OCO2
|
178.18 |
unknown |
https://doi.org/10.1016/J.TETASY.2007.05.006 |
1-(6-Methoxy-2H-1,3-benzodioxol-5-yl)propan-1-one
|
13672435 |
Click to see
CCC(=O)C1=CC2=C(C=C1OC)OCO2
|
208.21 |
unknown |
https://doi.org/10.1016/J.TETASY.2007.05.006 |
1-Allyl-2,6-dimethoxy-3,4-methylenedioxybenzene
|
15699856 |
Click to see
COC1=C(C(=C2C(=C1)OCO2)OC)CC=C
|
222.24 |
unknown |
https://doi.org/10.1016/S0031-9422(98)00100-9 |
5-[(E)-2-Octenyl]-1,3-benzodioxole
|
45934465 |
Click to see
CCCCCC=CCC1=CC2=C(C=C1)OCO2
|
232.32 |
unknown |
https://doi.org/10.1016/S0031-9422(98)00100-9 |
5-Oct-2-enyl-1,3-benzodioxole
|
162962099 |
Click to see
CCCCCC=CCC1=CC2=C(C=C1)OCO2
|
232.32 |
unknown |
https://doi.org/10.1016/S0031-9422(98)00100-9 |
Apiole
|
10659 |
Click to see
COC1=C2C(=C(C(=C1)CC=C)OC)OCO2
|
222.24 |
unknown |
https://doi.org/10.1016/S0031-9422(98)00100-9 |
Dillapiol
|
10231 |
Click to see
COC1=C(C2=C(C=C1CC=C)OCO2)OC
|
222.24 |
unknown |
https://doi.org/10.1021/NP50046A033 |
Myristicin
|
4276 |
Click to see
COC1=CC(=CC2=C1OCO2)CC=C
|
192.21 |
unknown |
https://doi.org/10.1021/NP50046A033 |
Safrole
|
5144 |
Click to see
C=CCC1=CC2=C(C=C1)OCO2
|
162.18 |
unknown |
https://doi.org/10.1021/NP50046A033 |
> Phenylpropanoids and polyketides / Cinnamic acids and derivatives
|
1-Cinnamoylpyrrolidine
|
765514 |
Click to see
C1CCN(C1)C(=O)C=CC2=CC=CC=C2
|
201.26 |
unknown |
https://doi.org/10.1016/S0305-1978(03)00075-9 |
3-Phenyl-1-(pyrrolidin-1-yl)prop-2-en-1-one
|
583163 |
Click to see
C1CCN(C1)C(=O)C=CC2=CC=CC=C2
|
201.26 |
unknown |
https://doi.org/10.1016/S0305-1978(03)00075-9 |
> Phenylpropanoids and polyketides / Cinnamic acids and derivatives / Hydroxycinnamic acids and derivatives / Hydroxycinnamic acids
|
4-Hydroxycinnamic acid
|
322 |
Click to see
C1=CC(=CC=C1C=CC(=O)O)O
|
164.16 |
unknown |
via CMAUP database |
> Phenylpropanoids and polyketides / Flavonoids / Flavonoid glycosides / Flavonoid C-glycosides / Flavonoid 8-C-glycosides
|
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one
|
162860713 |
Click to see
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)COC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O)O
|
756.70 |
unknown |
https://doi.org/10.1055/S-0028-1097357 |
> Phenylpropanoids and polyketides / Flavonoids / O-methylated flavonoids / 4-O-methylated flavonoids
|
5,7-Dihydroxy-4'-methoxyflavanone
|
5118250 |
Click to see
COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O
|
286.28 |
unknown |
https://doi.org/10.1016/J.TETASY.2007.05.006 |
Isosakuranetin
|
160481 |
Click to see
COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O
|
286.28 |
unknown |
https://doi.org/10.1016/J.TETASY.2007.05.006 |
> Phenylpropanoids and polyketides / Flavonoids / O-methylated flavonoids / 7-O-methylated flavonoids
|
5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxychroman-4-one
|
348130 |
Click to see
COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O
|
286.28 |
unknown |
https://doi.org/10.1016/J.TETASY.2007.05.006 |
Sakuranetin
|
73571 |
Click to see
COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O
|
286.28 |
unknown |
https://doi.org/10.1016/J.TETASY.2007.05.006 |