1.0
2019-10-15 20:23:49 UTC
2019-10-15 20:23:50 UTC
FDB093630
3'-Methylepicatechin 4'-glucuronide
C22H24O12
480.422
480.126776213
[H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(OC)=C(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
InChI=1S/C22H24O12/c1-31-15-4-8(19-12(25)7-10-11(24)5-9(23)6-14(10)32-19)2-3-13(15)33-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,12,16-20,22-28H,7H2,1H3,(H,29,30)/t12-,16+,17+,18-,19-,20+,22-/m1/s1
OQBMUBCLLAWJHJ-FDRKUGEKSA-N
belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid.
Flavonoid O-glucuronides
Organic compounds
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Aromatic heteropolycyclic compounds
1-benzopyrans
1-hydroxy-2-unsubstituted benzenoids
1-hydroxy-4-unsubstituted benzenoids
3'-O-methylated flavonoids
3-hydroxyflavonoids
5-hydroxyflavonoids
7-hydroxyflavonoids
Acetals
Alkyl aryl ethers
Alkyl glycosides
Anisoles
Beta hydroxy acids and derivatives
Carbonyl compounds
Carboxylic acids
Catechins
Fatty acyl glycosides of mono- and disaccharides
Hydrocarbon derivatives
Methoxybenzenes
Monocarboxylic acids and derivatives
Monosaccharides
O-glucuronides
O-glycosyl compounds
Organic oxides
Oxacyclic compounds
Oxanes
Phenolic glycosides
Phenoxy compounds
Polyols
Pyrans
Secondary alcohols
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
1-o-glucuronide
3-hydroxyflavonoid
3p-methoxyflavonoid-skeleton
5-hydroxyflavonoid
7-hydroxyflavonoid
Acetal
Alcohol
Alkyl aryl ether
Alkyl glycoside
Anisole
Aromatic heteropolycyclic compound
Benzenoid
Benzopyran
Beta-hydroxy acid
Carbonyl group
Carboxylic acid
Carboxylic acid derivative
Catechin
Chromane
Ether
Fatty acyl
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Flavan
Flavan-3-ol
Flavonoid-4p-o-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
Hydrocarbon derivative
Hydroxy acid
Hydroxyflavonoid
Methoxybenzene
Monocarboxylic acid or derivatives
Monocyclic benzene moiety
Monosaccharide
O-glucuronide
O-glycosyl compound
Organic oxide
Organic oxygen compound
Organoheterocyclic compound
Organooxygen compound
Oxacycle
Oxane
Phenol ether
Phenolic glycoside
Phenoxy compound
Polyol
Pyran
Secondary alcohol
average_mass
480.422
mono_mass
480.126776213
smiles
[H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(OC)=C(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
formula
C22H24O12
inchi
InChI=1S/C22H24O12/c1-31-15-4-8(19-12(25)7-10-11(24)5-9(23)6-14(10)32-19)2-3-13(15)33-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,12,16-20,22-28H,7H2,1H3,(H,29,30)/t12-,16+,17+,18-,19-,20+,22-/m1/s1
inchikey
OQBMUBCLLAWJHJ-FDRKUGEKSA-N
FOBI:08568