Pinotin A
PubChem CID: 21674154
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| Compound Synonyms | Pinotin A, [7-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium, CHEBI:189581, DTXSID701336118, Malvidin 3-O-glucoside caffeic acid, 663910-41-6, 7-(3,4-dihydroxyphenyl)-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2$l^{4},8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium |
|---|---|
| Topological Polar Surface Area | 198.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 45.0 |
| Description | Isolated from red wine including Pinotage (CCD). Pinotin A is found in grape wine and common grape. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [7-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium |
| Nih Violation | True |
| Class | Flavonoids |
| Xlogp | 0.1 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C31H29O14+ |
| Inchi Key | AVTUTJYTKKMVGB-BGXVWEPQSA-O |
| Rotatable Bond Count | 7.0 |
| Synonyms | Malvidin 3-glucoside-4-vinylcatechol, Malvidin 3-O-glucoside caffeic acid, Malvidin 3-O-glucoside caffeic adduct |
| Substituent Name | Flavonoid-3-o-glycoside, Methoxyflavonoid skeleton, 3p-methoxyflavonoid-skeleton, Hydroxyflavonoid, 7-hydroxyflavonoid, 4'-hydroxyflavonoid, 3'-hydroxyflavonoid, Anthocyanidin, O-glycosyl compound, Glycosyl compound, M-dimethoxybenzene, Dimethoxybenzene, 1-benzopyran, Methoxyphenol, Benzopyran, Methoxybenzene, Phenol ether, 1,2-diphenol, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Oxane, Monosaccharide, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Organic cation, Aromatic heteropolycyclic compound |
| Compound Name | Pinotin A |
| Kingdom | Organic compounds |
| Exact Mass | 625.156 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 625.156 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 625.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C31H28O14/c1-40-21-6-13(7-22(41-2)25(21)36)29-30(45-31-28(39)27(38)26(37)23(11-32)44-31)15-10-18(12-3-4-16(34)17(35)5-12)42-19-8-14(33)9-20(43-29)24(15)19/h3-10,23,26-28,31-32,34-39H,11H2,1-2H3/p+1/t23-,26-,27+,28-,31+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2=C(C3=C4C(=CC(=[OH+])C=C4O2)OC(=C3)C5=CC(=C(C=C5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all