Cyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 5-glucoside
PubChem CID: 131753046
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| Compound Synonyms | Cyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 5-glucoside |
|---|---|
| Topological Polar Surface Area | 454.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Inchi Key | DYGVXLHJKPMICV-XVNBXDOJSA-O |
| Rotatable Bond Count | 18.0 |
| Substituent Name | Anthocyanidin 3-o-6-p-coumaroyl-glycoside, Anthocyanin, Anthocyanidin-5-o-glycoside, Anthocyanidin-3-o-glycoside, Flavonoid-3-o-glycoside, Hydroxyflavonoid, 7-hydroxyflavonoid, 4'-hydroxyflavonoid, 3'-hydroxyflavonoid, Anthocyanidin, Cinnamic acid ester, Coumaric acid or derivatives, Cinnamic acid or derivatives, O-glycosyl compound, Glycosyl compound, Disaccharide, 1-benzopyran, Benzopyran, Phenylpropene, Methoxybenzene, Styrene, Phenol ether, 1,2-diphenol, Anisole, Phenol, Fatty acid ester, Alkyl aryl ether, Fatty acyl, Benzenoid, Oxane, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Secondary alcohol, Polyol, Carboxylic acid ester, 1,2-diol, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Organic cation, Aromatic heteropolycyclic compound |
| Synonyms | Cyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 5-glucoside, Cyanidin 3-[6''-(4-glucosylferulyl)-sophoroside]-5-glucoside |
| Heavy Atom Count | 78.0 |
| Compound Name | Cyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 5-glucoside |
| Kingdom | Organic compounds |
| Description | Isolated from red cabbage (Brassica oleracea). Cyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 5-glucoside is found in cauliflower and brassicas. |
| Exact Mass | 1111.31 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 1111.31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1910.0 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1112.0 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 1.0 |
| Class | Flavonoids |
| Inchi | InChI=1S/C49H58O29/c1-68-26-8-17(2-6-23(26)71-46-41(65)37(61)33(57)28(13-50)74-46)3-7-32(56)69-16-31-36(60)40(64)45(78-48-43(67)39(63)35(59)30(15-52)76-48)49(77-31)73-27-12-20-24(70-44(27)18-4-5-21(54)22(55)9-18)10-19(53)11-25(20)72-47-42(66)38(62)34(58)29(14-51)75-47/h2-12,28-31,33-43,45-52,57-67H,13-16H2,1H3,(H2-,53,54,55)/p+1/b7-3+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O |
| Superclass | Phenylpropanoids and polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C49H59O29+ |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all