> Benzenoids / Benzene and substituted derivatives / Acetophenones
|
1-[(2S)-2-[(2S)-1,2-dihydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-yl]ethanone
|
163029353 |
Click to see
CC(=O)C1=CC2=C(C=C1)OC(C2)C(C)(CO)O
|
236.26 |
unknown |
https://doi.org/10.1016/S0031-9422(00)85519-3 |
Megapodiol
|
72805569 |
Click to see
CC(=O)C1=CC2=C(C=C1)OC(C2)C(C)(CO)O
|
236.26 |
unknown |
https://doi.org/10.1016/S0031-9422(00)85519-3 |
> Benzenoids / Benzene and substituted derivatives / Benzoic acids and derivatives / Hydroxybenzoic acid derivatives
|
3,4-Dihydroxybenzoic acid
|
72 |
Click to see
C1=CC(=C(C=C1C(=O)O)O)O
|
154.12 |
unknown |
via CMAUP database |
> Benzenoids / Benzene and substituted derivatives / Benzoic acids and derivatives / Hydroxybenzoic acid derivatives / Gallic acid and derivatives
|
4,5,6-Trihydroxy-7-methylphthalide
|
10420195 |
Click to see
CC1=C2C(=C(C(=C1O)O)O)COC2=O
|
196.16 |
unknown |
via CMAUP database |
> Benzenoids / Phenols / Benzenetriols and derivatives / Pyrogallols and derivatives
|
Flavipin
|
3083587 |
Click to see
CC1=C(C(=C(C(=C1O)O)O)C=O)C=O
|
196.16 |
unknown |
via CMAUP database |
> Lipids and lipid-like molecules / Prenol lipids / Sesquiterpenoids
|
(1S,2R,5R,8R,9S)-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane-2,9-diol
|
162902597 |
Click to see
CC1(CC(C23C1CCC(C2)(C(CC3)O)C)O)C
|
238.37 |
unknown |
https://doi.org/10.1016/S0031-9422(00)85519-3 |
1,1,7-Trimethyldecahydro-3a,7-methanocyclopenta[8]annulene-3,6-diol
|
596186 |
Click to see
CC1(CC(C23C1CCC(C2)(C(CC3)O)C)O)C
|
238.37 |
unknown |
https://doi.org/10.1016/S0031-9422(00)85519-3 |
> Lipids and lipid-like molecules / Prenol lipids / Sesquiterpenoids / Trichothecenes
|
(1R,3R,6S,8R,12S,13R,17R,18E,20E,24S,25S,26R)-6,12-dihydroxy-17-[(1S)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione
|
162958130 |
Click to see
CC1CCOC(C=CC=CC(=O)OC2CC3C4(C2(C5(CC(C(=CC5O3)C)O)COC(=O)C1O)C)CO4)C(C)O
|
548.60 |
unknown |
https://doi.org/10.1021/NP50053A008 |
(1R,3R,8R,18Z,20Z,24R,25S,26S)-17-(1-hydroxyethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,14,22-trione
|
22524991 |
Click to see
CC1CC(=O)OCC23CCC(=CC2OC4CC(C3(C45CO5)C)OC(=O)C=CC=CC(OCC1=O)C(C)O)C
|
530.60 |
unknown |
https://doi.org/10.1021/NP50053A008 |
(1S,3R,6R,12S,14R,15S,18R,19E,21Z,25R,26S,27R)-6,15-dihydroxy-18-[(1R)-1-hydroxyethyl]-5,14,26-trimethylspiro[2,10,13,17,24-pentaoxapentacyclo[23.2.1.03,8.08,26.012,14]octacosa-4,19,21-triene-27,2'-oxirane]-11,23-dione
|
101307863 |
Click to see
CC1=CC2C3(CC1O)COC(=O)C4C(O4)(C(COC(C=CC=CC(=O)OC5C3(C6(CO6)C(C5)O2)C)C(C)O)O)C
|
562.60 |
unknown |
https://doi.org/10.1002/CHIN.198728222 |
(1S,3R,6R,8R,13S,14R,17S,18E,20E,24S,25R,26R)-6,14-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione
|
162918920 |
Click to see
CC1CC(=O)OCC23CC(C(=CC2OC4CC(C3(C45CO5)C)OC(=O)C=CC=CC(OCC1O)C(C)O)C)O
|
548.60 |
unknown |
https://doi.org/10.1021/NP50053A008 |
(1S,3S,6S,8S,12R,14S,15R,18R,19E,21E,25S,26R,27R)-6,15-dihydroxy-18-[(1S)-1-hydroxyethyl]-5,14,26-trimethylspiro[2,10,13,17,24-pentaoxapentacyclo[23.2.1.03,8.08,26.012,14]octacosa-4,19,21-triene-27,2'-oxirane]-11,23-dione
|
162946707 |
Click to see
CC1=CC2C3(CC1O)COC(=O)C4C(O4)(C(COC(C=CC=CC(=O)OC5C3(C6(CO6)C(C5)O2)C)C(C)O)O)C
|
562.60 |
unknown |
https://doi.org/10.1021/JO00862A011 |
Baccharanoid B1
|
46883113 |
Click to see
CC1CC(=O)OCC23CC(C(=CC2OC4CC(C3(C45CO5)C)OC(=O)C=CC=CC(OCC1O)C(C)O)C)O
|
548.60 |
unknown |
https://doi.org/10.1021/NP50053A008 |
Baccharin
|
117587576 |
Click to see
CC(C1C=CC=CC(=O)OC2CC3C4(C2(C5(CCC6(C(C5O3)O6)C)COC(=O)C7C(O7)(C(CO1)O)C)C)CO4)O
|
562.60 |
unknown |
https://doi.org/10.1002/CHIN.198728222 |
Baccharinoid B-2
|
5458899 |
Click to see
CC1CC(=O)OCC23CCC(=CC2OC4CC(C3(C45CO5)C)OC(=O)C=CC=CC(OCC1=O)C(C)O)C
|
530.60 |
unknown |
https://doi.org/10.1021/NP50053A008 |
Baccharinol
|
21678373 |
Click to see
CC1=CC2C3(CC1O)COC(=O)C4C(O4)(C(COC(C=CC=CC(=O)OC5C3(C6(CO6)C(C5)O2)C)C(C)O)O)C
|
562.60 |
unknown |
https://doi.org/10.1016/0031-9422(91)85253-V |
Baccharisol
|
117587580 |
Click to see
CC1CCOC(C=CC=CC(=O)OC2CC3C4(C2(C5(CC(C(=CC5O3)C)O)COC(=O)C1O)C)CO4)C(C)O
|
548.60 |
unknown |
https://doi.org/10.1021/NP50053A008 |
Roridin D
|
5477986 |
Click to see
CC1=CC2C3(CC1)COC(=O)C4C(O4)(CCOC(C=CC=CC(=O)OC5C3(C6(CO6)C(C5)O2)C)C(C)O)C
|
530.60 |
unknown |
https://doi.org/10.1002/CHIN.198728222 |
Trichoverrol A
|
101649339 |
Click to see
CC1=CC2C(CC1)(C3(C(CC(C34CO4)O2)OC(=O)C=CC=CC(C(C)O)O)C)CO
|
420.50 |
unknown |
https://doi.org/10.1002/CHIN.198728222 |
Trichoverrol B
|
6440552 |
Click to see
CC1=CC2C(CC1)(C3(C(CC(C34CO4)O2)OC(=O)C=CC=CC(C(C)O)O)C)CO
|
420.50 |
unknown |
https://doi.org/10.1002/CHIN.198728222 |
> Lipids and lipid-like molecules / Steroids and steroid derivatives / Stigmastanes and derivatives
|
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2S,5S)-5-Ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
|
12314479 |
Click to see
CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
|
412.70 |
unknown |
via CMAUP database |
> Organic acids and derivatives / Carboxylic acids and derivatives / Amino acids, peptides, and analogues / Alpha amino acids and derivatives / Aspartic acid and derivatives
|
N-Caffeoyl-L-aspartic acid
|
23658567 |
Click to see
C1=CC(=C(C=C1C=CC(=O)NC(CC(=O)O)C(=O)O)O)O
|
295.24 |
unknown |
via CMAUP database |
N-Coumaroyl-L-aspartic acid
|
68537088 |
Click to see
C1=CC(=CC=C1C=CC(=O)NC(CC(=O)O)C(=O)O)O
|
279.24 |
unknown |
via CMAUP database |
> Organic acids and derivatives / Carboxylic acids and derivatives / Amino acids, peptides, and analogues / Alpha amino acids and derivatives / Tyrosine and derivatives
|
N-(E)-Caffeoyl-L-tyrosine
|
10308838 |
Click to see
C1=CC(=CC=C1CC(C(=O)O)NC(=O)C=CC2=CC(=C(C=C2)O)O)O
|
343.30 |
unknown |
via CMAUP database |
N-Coumaroyl-3-hydroxytyrosine
|
68540305 |
Click to see
C1=CC(=CC=C1C=CC(=O)NC(CC2=CC(=C(C=C2)O)O)C(=O)O)O
|
343.30 |
unknown |
via CMAUP database |
N-p-Coumaroyltyrosine
|
15825666 |
Click to see
C1=CC(=CC=C1CC(C(=O)O)NC(=O)C=CC2=CC=C(C=C2)O)O
|
327.30 |
unknown |
via CMAUP database |
trans-Clovamide
|
6506968 |
Click to see
C1=CC(=C(C=C1CC(C(=O)O)NC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
|
359.30 |
unknown |
via CMAUP database |
> Organic nitrogen compounds / Organonitrogen compounds / Quaternary ammonium salts / Cholines
|
Choline
|
305 |
Click to see
C[N+](C)(C)CCO
|
104.17 |
unknown |
via CMAUP database |
> Organic oxygen compounds / Organooxygen compounds / Alcohols and polyols / Cyclitols and derivatives / Quinic acids and derivatives
|
Chlorogenic Acid
|
1794427 |
Click to see
C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
|
354.31 |
unknown |
via CMAUP database |
> Organic oxygen compounds / Organooxygen compounds / Carbohydrates and carbohydrate conjugates / Oligosaccharides
|
Verbascose
|
441434 |
Click to see
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OCC4C(C(C(C(O4)OC5(C(C(C(O5)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O
|
828.70 |
unknown |
via CMAUP database |
> Organic oxygen compounds / Organooxygen compounds / Carbohydrates and carbohydrate conjugates / Sugar acids and derivatives / Glucuronic acid derivatives
|
(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
|
90062900 |
Click to see
C1(C(C(OC(C1O)O)C(=O)O)O)O
|
194.14 |
unknown |
via CMAUP database |
> Organic oxygen compounds / Organooxygen compounds / Carbonyl compounds / Benzoquinones / P-benzoquinones
|
2,6-Dimethoxyquinone
|
68262 |
Click to see
COC1=CC(=O)C=C(C1=O)OC
|
168.15 |
unknown |
https://doi.org/10.1016/S0031-9422(00)85519-3 |
> Organoheterocyclic compounds / Benzopyrans / 2-benzopyrans
|
Epicoccolide A
|
71732639 |
Click to see
CC1=C(C2=C(C(=C1O)O)OC3C4=C(C(=C(C(=C4C(=O)C2O3)C)O)O)O)C=O
|
374.30 |
unknown |
via CMAUP database |
> Organoheterocyclic compounds / Imidazopyrimidines / Purines and purine derivatives / Xanthines
|
Caffeine
|
2519 |
Click to see
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
|
194.19 |
unknown |
via CMAUP database |
Theobromine
|
5429 |
Click to see
CN1C=NC2=C1C(=O)NC(=O)N2C
|
180.16 |
unknown |
via CMAUP database |
> Organoheterocyclic compounds / Isocoumarans
|
4,6-Dihydroxy-5-methoxy-7-methyl-1,3-dihydroisobenzofuran
|
123784052 |
Click to see
CC1=C2COCC2=C(C(=C1O)OC)O
|
196.20 |
unknown |
via CMAUP database |
7-Methyl-1,3-dihydro-2-benzofuran-4,5,6-triol
|
10845133 |
Click to see
CC1=C2COCC2=C(C(=C1O)O)O
|
182.17 |
unknown |
via CMAUP database |
> Organoheterocyclic compounds / Naphthopyrans
|
Acetosellin
|
10883740 |
Click to see
CC=CC=CC=CC1=CC(=C2C3=C1C4=C(COC(C4)CO)C(=O)C3(OC2=O)C)O
|
394.40 |
unknown |
via CMAUP database |
> Organoheterocyclic compounds / Oxepanes
|
(1R,5S,7S,8R,11R,12Z,14E,18S,20R,22S,23S,25R,28R)-8-hydroxy-11-[(1S)-1-hydroxyethyl]-7,25,28-trimethyl-20-[(2R)-oxiran-2-yl]-3,6,10,17,21,24-hexaoxahexacyclo[16.9.1.01,22.05,7.020,28.023,25]octacosa-12,14-diene-4,16-dione
|
163105447 |
Click to see
CC(C1C=CC=CC(=O)OC2CC3(C2(C4(CCC5(C(C4O3)O5)C)COC(=O)C6C(O6)(C(CO1)O)C)C)C7CO7)O
|
562.60 |
unknown |
https://doi.org/10.1021/JO00862A011 |
> Organoheterocyclic compounds / Tetrahydroisoquinolines
|
Salsolinol
|
91588 |
Click to see
CC1C2=CC(=C(C=C2CCN1)O)O
|
179.22 |
unknown |
via CMAUP database |
> Phenylpropanoids and polyketides / 2-arylbenzofuran flavonoids
|
Epicoccolide B
|
11210533 |
Click to see
CC1=C(C2=C(C(=C1O)O)OC(=C2)C3=C(C(=C(C(=C3C=O)O)O)O)C)C=O
|
358.30 |
unknown |
via CMAUP database |
> Phenylpropanoids and polyketides / Coumarins and derivatives / Hydroxycoumarins / 7-hydroxycoumarins
|
Scopoletin
|
5280460 |
Click to see
COC1=C(C=C2C(=C1)C=CC(=O)O2)O
|
192.17 |
unknown |
https://doi.org/10.1016/S0031-9422(00)85519-3 |
> Phenylpropanoids and polyketides / Flavonoids / Biflavonoids and polyflavonoids
|
(1S,5R,6R,13R,21S)-5,13-bis(3,4-dihydroxyphenyl)-21-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19-tetrol
|
118731401 |
Click to see
C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C8=CC(=C(C=C8)O)O)O
|
738.60 |
unknown |
via CMAUP database |
Cinnamtannin A2
|
16130899 |
Click to see
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC(=C4C5C(C(OC6=C(C(=CC(=C56)O)O)C7C(C(OC8=CC(=CC(=C78)O)O)C9=CC(=C(C=C9)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
|
1155.00 |
unknown |
via CMAUP database |
Cinnamtannin A3
|
16129741 |
Click to see
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC(=C4C5C(C(OC6=C(C(=CC(=C56)O)O)C7C(C(OC8=C(C(=CC(=C78)O)O)C9C(C(OC1=CC(=CC(=C91)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
|
1443.30 |
unknown |
via CMAUP database |
Proanthocyanidin A1
|
9872976 |
Click to see
C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O
|
576.50 |
unknown |
via CMAUP database |
Procyanidin A2
|
124025 |
Click to see
C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O
|
576.50 |
unknown |
via CMAUP database |
Procyanidin B1
|
11250133 |
Click to see
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
|
578.50 |
unknown |
via CMAUP database |
Procyanidin B2, (+)-
|
122738 |
Click to see
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
|
578.50 |
unknown |
via CMAUP database |
Procyanidin B5
|
124017 |
Click to see
C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O
|
578.50 |
unknown |
via CMAUP database |
Procyanidin C1
|
169853 |
Click to see
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O
|
866.80 |
unknown |
via CMAUP database |
> Phenylpropanoids and polyketides / Flavonoids / Flavans / Catechins
|
8,8'-Methylenebiscatechin
|
46182787 |
Click to see
C1C(C(OC2=C1C(=CC(=C2CC3=C(C=C(C4=C3OC(C(C4)O)C5=CC(=C(C=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
|
592.50 |
unknown |
via CMAUP database |
Cianidanol
|
9064 |
Click to see
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
|
290.27 |
unknown |
via CMAUP database |
Epicatechin
|
72276 |
Click to see
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
|
290.27 |
unknown |
via CMAUP database |
> Phenylpropanoids and polyketides / Flavonoids / Flavonoid glycosides / Anthocyanins / Anthocyanidin-3-O-glycosides
|
Cyanidin 3-O-galactoside
|
441699 |
Click to see
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
|
449.40 |
unknown |
via CMAUP database |
> Phenylpropanoids and polyketides / Flavonoids / Flavonoid glycosides / Flavonoid C-glycosides / Flavonoid 8-C-glycosides
|
(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
|
5317057 |
Click to see
C1C(C(OC2=C1C(=CC(=C2C3C(C(C(C(O3)CO)O)O)O)O)O)C4=CC(=C(C=C4)O)O)O
|
452.40 |
unknown |
via CMAUP database |
> Phenylpropanoids and polyketides / Flavonoids / Flavonoid glycosides / Flavonoid O-glycosides / Flavonoid-3-O-glycosides
|
Cyanidin 3-arabinoside cation
|
12137509 |
Click to see
C1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)O)O)O)O)O)O
|
419.40 |
unknown |
via CMAUP database |
Guaijaverin
|
5481224 |
Click to see
C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
|
434.30 |
unknown |
via CMAUP database |