Petunidin 3-(6''-p-coumaroyl-glucoside)
PubChem CID: 157009725
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| Compound Synonyms | Petunidin 3-(6''-p-coumaroyl-glucoside), [(2R,3S,4S,5R)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, ((2R,3S,4S,5R)-6-(2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, ((2R,3S,4S,5R)-6-(2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate, [(2R,3S,4S,5R)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate, CHEBI:192448 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 217.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Inchi Key | KTFQEFWNLAUGAX-YQUABMASSA-O |
| Fcsp3 | 0.2258064516129032 |
| Rotatable Bond Count | 9.0 |
| Synonyms | Petunidin 3-O-(6''-p-coumaroyl-glucoside) |
| Heavy Atom Count | 45.0 |
| Compound Name | Petunidin 3-(6''-p-coumaroyl-glucoside) |
| Description | Petunidin 3-(6''-p-coumaroyl-glucoside) 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. Petunidin 3-(6''-p-coumaroyl-glucoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Petunidin 3-(6''-p-coumaroyl-glucoside) can be found in a number of food items such as black elderberry, redcurrant, highbush blueberry, and black chokeberry, which makes petunidin 3-(6''-p-coumaroyl-glucoside) a potential biomarker for the consumption of these food products. |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 625.156 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 625.156 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 989.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 625.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3S,4S,5R)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-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 | -3.4295435777777805 |
| Inchi | InChI=1S/C31H28O14/c1-41-22-9-15(8-20(35)26(22)37)30-23(12-18-19(34)10-17(33)11-21(18)43-30)44-31-29(40)28(39)27(38)24(45-31)13-42-25(36)7-4-14-2-5-16(32)6-3-14/h2-12,24,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t24-,27-,28+,29-,31?/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C31H29O14+ |
- 1. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all