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CHEBI:169496 - Petunidin 3-glucoside-5-(6''-acetylglucoside)
| Formula | C30H35O18 |
| Net Charge | +1 |
| Average Mass | 683.592 |
| Monoisotopic Mass | 683.18179 |
| SMILES | COc1cc(-c2[o+]c3cc(O)cc(O[C@@H]4OC(COC(C)=O)[C@@H](O)[C@H](O)C4O)c3cc2O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)cc(O)c1O |
| InChI | InChI=1S/C30H34O18/c1-10(32)43-9-20-23(37)25(39)27(41)29(48-20)45-16-6-12(33)5-15-13(16)7-18(46-30-26(40)24(38)22(36)19(8-31)47-30)28(44-15)11-3-14(34)21(35)17(4-11)42-2/h3-7,19-20,22-27,29-31,36-41H,8-9H2,1-2H3,(H2-,33,34,35)/p+1/t19?,20?,22-,23-,24+,25+,26?,27?,29-,30-/m1/s1 |
| InChIKey | BPHSJTQXYOIEMV-STRALMKPSA-O |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Malus domestica (ncbitaxon:3750) | exocarp (BTO:0000733) | MetaboLights (MTBLS2384) | Strain: Malus x domestica Borkh. cv. Ruixue |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Petunidin 3-glucoside-5-(6''-acetylglucoside) (CHEBI:169496) is a anthocyanidin glycoside (CHEBI:71583) |
| IUPAC Name |
|---|
| [(3S,4S,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Manual Xrefs | Databases |
|---|---|
| 24842413 | ChemSpider |
| LMPK12010366 | LIPID MAPS |