Record Information |
---|
Version | 2.0 |
---|
Created at | 2024-09-09 23:31:13 UTC |
---|
Updated at | 2024-09-09 23:31:13 UTC |
---|
NP-MRD ID | NP0334403 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Epicatechin 3-glucuronide |
---|
Description | NULL |
---|
Structure | [H][C@]1(CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(O)C=C1)O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C21H22O12/c22-8-4-11(24)9-6-14(32-21-17(28)15(26)16(27)19(33-21)20(29)30)18(31-13(9)5-8)7-1-2-10(23)12(25)3-7/h1-5,14-19,21-28H,6H2,(H,29,30)/t14-,15+,16+,17-,18-,19+,21-/m1/s1 |
---|
Synonyms | Value | Source |
---|
(-)-Epicatechin 3-O-beta-D-glucuronopyranoside | HMDB | (-)-Epicatechin 3-O-glucuronide | HMDB | (-)-Epicatechin 3-O-β-D-glucuronopyranoside | HMDB | (-)-Epicatechin 3-glucuronide | HMDB | (-)-Epicatechin glucuronide | HMDB | (-)-Epicatechin monoglucuronide | HMDB | Epicatechin 3-O-beta-D-glucuronopyranoside | HMDB | Epicatechin 3-O-glucuronide | HMDB | Epicatechin 3-O-β-D-glucuronopyranoside | HMDB | Epicatechin 3-glucuronide | HMDB | Epicatechin glucuronide | HMDB | Epicatechin monoglucuronide | HMDB | (2S,3S,4S,5R,6R)-6-{[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate | Generator |
|
---|
Chemical Formula | C21H22O12 |
---|
Average Mass | 466.3950 Da |
---|
Monoisotopic Mass | 466.11113 Da |
---|
IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
---|
Traditional Name | (2S,3S,4S,5R,6R)-6-{[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H][C@]1(CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(O)C=C1)O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O |
---|
InChI Identifier | InChI=1S/C21H22O12/c22-8-4-11(24)9-6-14(32-21-17(28)15(26)16(27)19(33-21)20(29)30)18(31-13(9)5-8)7-1-2-10(23)12(25)3-7/h1-5,14-19,21-28H,6H2,(H,29,30)/t14-,15+,16+,17-,18-,19+,21-/m1/s1 |
---|
InChI Key | KZOBTPYFLMPYPM-NRZZOOGVSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as flavonoid-3-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Flavonoids |
---|
Sub Class | Flavonoid glycosides |
---|
Direct Parent | Flavonoid-3-O-glucuronides |
---|
Alternative Parents | |
---|
Substituents | - Flavonoid-3-o-glucuronide
- Flavonoid-3-o-glycoside
- Catechin
- Flavan-3-ol
- 3'-hydroxyflavonoid
- Hydroxyflavonoid
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- 4'-hydroxyflavonoid
- Flavan
- O-glucuronide
- 1-o-glucuronide
- Glucuronic acid or derivatives
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- 1-benzopyran
- Benzopyran
- Chromane
- Catechol
- Phenol
- Beta-hydroxy acid
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Oxane
- Monosaccharide
- Hydroxy acid
- Secondary alcohol
- Polyol
- Carboxylic acid
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Ether
- Acetal
- Monocarboxylic acid or derivatives
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|