Pelargonidin 3-(6-p-coumaroyl)glucoside
PubChem CID: 23724733
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| Compound Synonyms | Pelargonidin 3-(6-p-coumaroyl)glucoside, CHEBI:80475, 5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium-3-yl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside, 5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium-3-yl 6-O-((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)-beta-D-glucopyranoside, Q27149526, [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | VZPBBOAZFCREMQ-SHPGVJHPSA-O |
| Fcsp3 | 0.2 |
| Rotatable Bond Count | 8.0 |
| State | liquid |
| Heavy Atom Count | 42.0 |
| Compound Name | Pelargonidin 3-(6-p-coumaroyl)glucoside |
| Description | Pelargonidin 3-p-coumarylglucoside is a member of the class of compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. Anthocyanidin 3-o-6-p-coumaroyl glycosides are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position 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. Pelargonidin 3-p-coumarylglucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Pelargonidin 3-p-coumarylglucoside can be found in common grape, which makes pelargonidin 3-p-coumarylglucoside a potential biomarker for the consumption of this food product. |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 579.15 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 579.15 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 901.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 579.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -3.48172984761905 |
| Inchi | 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/h1-13,24,26-28,30,36-38H,14H2,(H3-,31,32,33,34,35)/p+1/t24-,26-,27+,28-,30-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C30H27O12+ |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all