Peonidin 3-sophoroside 5-glucoside
PubChem CID: 14861214
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| Compound Synonyms | Peonidin 3-sophoroside 5-glucoside, YGM 0B, CHEBI:178036, Peonidin 5-glucoside 3-sophoroside, Peonidin 3-O-sophoroside 5-O-glucoside, Peonidin 5-O-glucoside 3-O-sophoroside, (2S,3R,5S)-2-[(2S,5S)-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium |
|---|---|
| Topological Polar Surface Area | 329.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | JRZVFIAPPQXNCE-HRTNZEMOSA-O |
| Rotatable Bond Count | 11.0 |
| Synonyms | Peonidin 3-O-sophoroside 5-O-glucoside, Peonidin 5-glucoside 3-sophoroside, Peonidin 5-O-glucoside 3-O-sophoroside, YGM 0B, YGM 0b |
| Heavy Atom Count | 55.0 |
| Compound Name | Peonidin 3-sophoroside 5-glucoside |
| Kingdom | Organic compounds |
| Description | Constituent of purple sweet potato tubers (Ipomea batatas cv. Yamagawamrasaki). Peonidin 3-sophoroside 5-glucoside is found in sweet potato and root vegetables. |
| Exact Mass | 787.23 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 787.23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 787.7 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Class | Flavonoids |
| Inchi | InChI=1S/C34H42O21/c1-48-17-4-11(2-3-14(17)39)30-18(7-13-15(49-30)5-12(38)6-16(13)50-32-28(46)25(43)22(40)19(8-35)52-32)51-34-31(27(45)24(42)21(10-37)54-34)55-33-29(47)26(44)23(41)20(9-36)53-33/h2-7,19-29,31-37,40-47H,8-10H2,1H3,(H-,38,39)/p+1/t19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29-,31-,32-,33+,34-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=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 |
| Superclass | Phenylpropanoids and polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Flavonoid glycosides |
| Taxonomy Direct Parent | Anthocyanidin-5-O-glycosides |
| Molecular Formula | C34H43O21+ |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Source_db:fooddb_chem_all