Cyanidin 3-glucogalactoside
PubChem CID: 131751173
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| Compound Synonyms | Cyanidin 3-glucogalactoside, DTXSID501110069, 142562-01-4, 2-(3,4-Dihydroxyphenyl)-3-[(6-O-I(2)-D-glucopyranosyl-I(2)-D-galactopyranosyl)oxy]-5,7-dihydroxy-1-benzopyrylium |
|---|---|
| Topological Polar Surface Area | 260.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 43.0 |
| Description | Constituent of Daucus carota (carrot) [CCD]. Cyanidin 3-glucogalactoside is found in wild carrot and carrot. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 899.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Class | Flavonoids |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C27H31O16+ |
| Inchi Key | SOSQBIZNYUDNPG-HGHVJJQGSA-O |
| Rotatable Bond Count | 7.0 |
| Substituent Name | Anthocyanidin-3-o-glycoside, Flavonoid-3-o-glycoside, Hydroxyflavonoid, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3'-hydroxyflavonoid, Anthocyanidin, O-glycosyl compound, Glycosyl compound, Disaccharide, 1-benzopyran, Benzopyran, Resorcinol, 1,2-diphenol, Phenol, Benzenoid, Oxane, 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 | Cyanidin 3-glucogalactoside |
| Kingdom | Organic compounds |
| Exact Mass | 611.161 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 611.161 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 611.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-8-18-20(34)22(36)24(38)27(43-18)41-16-6-11-13(31)4-10(29)5-15(11)40-25(16)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-28,33-38H,7-8H2,(H3-,29,30,31,32)/p+1/t17-,18-,19-,20+,21+,22+,23-,24-,26-,27-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Anthocyanidin-3-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all