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CHEBI:168996 - Pelargonidin 3-O-[2-O-(beta-D-xylopyranosyl)-6-O-(methyl-malonyl)-bata-D-galactopyranoside]
| Formula | C30H33O17 |
| Net Charge | +1 |
| Average Mass | 665.577 |
| Monoisotopic Mass | 665.17123 |
| SMILES | COC(=O)CC(=O)OCC1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)C(O[C@@H]2OC[C@@H](O)[C@H](O)C2O)[C@@H](O)[C@H]1O |
| InChI | InChI=1S/C30H32O17/c1-41-21(35)9-22(36)42-11-20-24(38)25(39)28(47-29-26(40)23(37)17(34)10-43-29)30(46-20)45-19-8-15-16(33)6-14(32)7-18(15)44-27(19)12-2-4-13(31)5-3-12/h2-8,17,20,23-26,28-30,34,37-40H,9-11H2,1H3,(H2-,31,32,33)/p+1/t17-,20?,23+,24+,25+,26?,28?,29+,30-/m1/s1 |
| InChIKey | UESAMCVFZZGZKM-LFNNJCHOSA-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) |
| Pelargonidin 3-O-[2-O-(beta-D-xylopyranosyl)-6-O-(methyl-malonyl)-bata-D-galactopyranoside] (CHEBI:168996) is a anthocyanidin glycoside (CHEBI:71583) |
| IUPAC Name |
|---|
| 3-O-[[(3R,4S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl] 1-O-methyl propanedioate |
| Manual Xrefs | Databases |
|---|---|
| 24842060 | ChemSpider |
| LMPK12010013 | LIPID MAPS |