Cyanidin 3-sophoroside 5-glucoside
PubChem CID: 131752380
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cyanidin 3-sophoroside-5-glucoside, CHEBI:178035, Cyanidin 3-sophoroside 5-glucoside, Cyanidin 5-glucoside 3-sophoroside, Cyanidin-3-sophoroside-5-glucoside, Cyanidin 3-O-sophoroside-5-O-glucoside, (2S,3R,5S)-2-[(2S,5S)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 340.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 54.0 |
| Description | Present in acylated form in red cabbage (Brassica oleracea), from the flowers of Pisum sativum and the leaves of Ipomoea batatas (sweet potato) [CCD]. Cyanidin 3-sophoroside 5-glucoside is found in many foods, some of which are cabbage, brassicas, common pea, and sweet potato. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(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-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C33H41O21+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOXRHOFBKUTJEZ-QSJHZMFDSA-O |
| Fcsp3 | 0.5454545454545454 |
| Rotatable Bond Count | 10.0 |
| Synonyms | Cyanidin 3-O-sophoroside-5-O-glucoside, Cyanidin 3-sophoroside-5-glucoside, Cyanidin 5-glucoside 3-sophoroside |
| Compound Name | Cyanidin 3-sophoroside 5-glucoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 773.214 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 773.214 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 773.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -0.9137132592592624 |
| Inchi | InChI=1S/C33H40O21/c34-7-18-21(40)24(43)27(46)31(51-18)49-16-5-11(37)4-15-12(16)6-17(29(48-15)10-1-2-13(38)14(39)3-10)50-33-30(26(45)23(42)20(9-36)53-33)54-32-28(47)25(44)22(41)19(8-35)52-32/h1-6,18-28,30-36,40-47H,7-9H2,(H2-,37,38,39)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33+/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Anthocyanidin-5-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Phaseolus Coccineus (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all