Cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside
PubChem CID: 131753047
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside |
|---|---|
| Topological Polar Surface Area | 411.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Inchi Key | ONNRUPQNEBXWOW-UHFFFAOYSA-O |
| Rotatable Bond Count | 20.0 |
| 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, Coumaric acid ester, Cinnamic acid ester, Hydroxycinnamic acid or derivatives, Coumaric acid or derivatives, Cinnamic acid or derivatives, O-glycosyl compound, Glycosyl compound, Disaccharide, M-dimethoxybenzene, Dimethoxybenzene, 1-benzopyran, Methoxyphenol, Benzopyran, Phenylpropene, Methoxybenzene, Styrene, Phenol ether, 1,2-diphenol, Anisole, Phenol, Fatty acid ester, Alkyl aryl ether, Fatty acyl, Benzenoid, Oxane, Dicarboxylic acid or derivatives, 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, Ether, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Organic cation, Aromatic heteropolycyclic compound |
| Synonyms | Cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside |
| Heavy Atom Count | 80.0 |
| Compound Name | Cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside |
| Kingdom | Organic compounds |
| Description | Isolated from red cabbage (Brassica oleracea). Cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside is found in cauliflower and brassicas. |
| Exact Mass | 1125.31 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 1125.31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2000.0 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1126.0 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5-[4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 2.0 |
| Class | Flavonoids |
| Inchi | InChI=1S/C53H56O27/c1-70-32-13-23(14-33(71-2)40(32)62)6-12-39(61)79-49-45(67)42(64)36(20-55)77-53(49)80-50-46(68)43(65)37(21-72-38(60)11-5-22-3-8-25(56)9-4-22)78-52(50)75-34-18-27-30(73-48(34)24-7-10-28(58)29(59)15-24)16-26(57)17-31(27)74-51-47(69)44(66)41(63)35(19-54)76-51/h3-18,35-37,41-47,49-55,63-69H,19-21H2,1-2H3,(H4-,56,57,58,59,60,61,62)/p+1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=C([O+]=C5C=C(C=C(C5=C4)OC6C(C(C(C(O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O)COC(=O)/C=C/C8=CC=C(C=C8)O)O)O)CO)O)O |
| Superclass | Phenylpropanoids and polyketides |
| Defined Bond Stereocenter Count | 2.0 |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C53H57O27+ |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all