Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2021-09-24 09:52:23 UTC |
---|
Update Date | 2021-09-24 09:52:23 UTC |
---|
HMDB ID | HMDB0304451 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | pelargonidin 3-O-beta-D-p-coumaroylglucoside |
---|
Description | Pelargonidin 3-o-beta-d-p-coumaroylglucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Pelargonidin 3-o-beta-d-p-coumaroylglucoside can be found in a number of food items such as vaccinium (blueberry, cranberry, huckleberry), mugwort, tartary buckwheat, and adzuki bean, which makes pelargonidin 3-o-beta-d-p-coumaroylglucoside a potential biomarker for the consumption of these food products. |
---|
Structure | [H]\C(=C(\[H])C1=CC=C(O)C=C1)C(=O)OC[C@@]1([H])O[C@@]([H])(OC2=C(OC3=CC(=O)C=C(O)C3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-26(36)27(37)28(38)30(42-24)41-23-13-20-21(34)11-19(33)12-22(20)40-29(23)16-4-8-18(32)9-5-16/h1-13,24,26-28,30-32,34,36-38H,14H2/b10-3+/t24-,26-,27+,28-,30-/m1/s1 |
---|
Synonyms | Value | Source |
---|
[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-7-oxo-7H-chromen-3-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid | Generator |
|
---|
Chemical Formula | C30H26O12 |
---|
Average Molecular Weight | 578.526 |
---|
Monoisotopic Molecular Weight | 578.142426277 |
---|
IUPAC Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-7-oxo-7H-chromen-3-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
---|
Traditional Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-7-oxochromen-3-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H]\C(=C(\[H])C1=CC=C(O)C=C1)C(=O)OC[C@@]1([H])O[C@@]([H])(OC2=C(OC3=CC(=O)C=C(O)C3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O |
---|
InChI Identifier | InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-26(36)27(37)28(38)30(42-24)41-23-13-20-21(34)11-19(33)12-22(20)40-29(23)16-4-8-18(32)9-5-16/h1-13,24,26-28,30-32,34,36-38H,14H2/b10-3+/t24-,26-,27+,28-,30-/m1/s1 |
---|
InChI Key | CKTUEGXAYUQFCF-OTDDKLKWSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Flavonoids |
---|
Sub Class | Flavonoid glycosides |
---|
Direct Parent | Flavonoid 3-O-p-coumaroyl glycosides |
---|
Alternative Parents | |
---|
Substituents | - Flavonoid 3-o-6-p-coumaroyl-glycoside
- Flavonoid-3-o-glycoside
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Hydroxyflavonoid
- Coumaric acid ester
- Hydroxycinnamic acid or derivatives
- Coumaric acid or derivatives
- Cinnamic acid or derivatives
- Cinnamic acid ester
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- Styrene
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Fatty acyl
- Monosaccharide
- Monocyclic benzene moiety
- Oxane
- Benzenoid
- Vinylogous acid
- Heteroaromatic compound
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Cyclic ketone
- Secondary alcohol
- Polyol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Organooxygen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | Not Available |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular 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 |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available | Show more...
---|