Cyanidin 3-(disinapoylsophoroside) 5-glucoside
PubChem CID: 131752261
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| Compound Synonyms | Cyanidin 3-(disinapoylsophoroside) 5-glucoside, Cyanidin 3-O-(Di-O-sinapoylsophoroside) 5-glucoside, 3-O-(Di-O-sinapoylsophoroside), 5-O-b-D-glucopyranoside, Cyanidin 3-O-(Di-O-sinapoylsophoroside) 5-O-b-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 429.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Inchi Key | OMKHCRCKDGASQY-SYFUIQBDSA-O |
| Rotatable Bond Count | 22.0 |
| Synonyms | 3-O-(Di-O-sinapoylsophoroside), 5-O-b-D-glucopyranoside, 3,3',4',5,7-Pentahydroxyflavylium(1+), 3-O-(Di-O-sinapoylsophoroside), 5-O-b-D-glucopyranoside, Cyanidin 3-(6'',6'''-disinapylsophoroside)-5-glucoside, Cyanidin 3-O-(Di-O-sinapoylsophoroside) 5-glucoside, Cyanidin 3-O-(Di-O-sinapoylsophoroside) 5-O-b-D-glucopyranoside, 3,3',4',5,7-Pentahydroxyflavylium(1+), Cyanidin 3-O-(di-O-sinapoylsophoroside) 5-glucoside, Cyanidin 3-O-(di-O-sinapoylsophoroside) 5-O-b-D-glucopyranoside |
| Heavy Atom Count | 84.0 |
| Compound Name | Cyanidin 3-(disinapoylsophoroside) 5-glucoside |
| Kingdom | Organic compounds |
| Description | Isolated from red cabbage (Brassica oleracea). Cyanidin 3-(disinapoylsophoroside) 5-glucoside is found in cauliflower and brassicas. |
| Exact Mass | 1185.33 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 1185.33 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2100.0 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1186.1 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-4,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 2.0 |
| Class | Flavonoids |
| Inchi | InChI=1S/C55H60O29/c1-72-31-11-22(12-32(73-2)41(31)62)5-9-39(60)76-20-37-44(65)47(68)50(71)54(82-37)84-52-48(69)45(66)38(21-77-40(61)10-6-23-13-33(74-3)42(63)34(14-23)75-4)83-55(52)80-35-18-26-29(78-51(35)24-7-8-27(58)28(59)15-24)16-25(57)17-30(26)79-53-49(70)46(67)43(64)36(19-56)81-53/h5-18,36-38,43-50,52-56,64-71H,19-21H2,1-4H3,(H4-,57,58,59,60,61,62,63)/p+1/t36-,37-,38-,43-,44-,45-,46+,47+,48+,49-,50-,52-,53-,54+,55+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC4=C([O+]=C5C=C(C=C(C5=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O)COC(=O)/C=C/C8=CC(=C(C(=C8)OC)O)OC)O)O)O)O)O |
| Superclass | Phenylpropanoids and polyketides |
| Defined Bond Stereocenter Count | 2.0 |
| Subclass | Flavonoid glycosides |
| Taxonomy Direct Parent | Anthocyanidin 3-O-6-p-coumaroyl glycosides |
| Molecular Formula | C55H61O29+ |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all