EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:188314 - Cyanidin 3-(6''-malonylsambubioside)
| Formula | C29H31O18 |
| Net Charge | +1 |
| Average Mass | 667.549 |
| Monoisotopic Mass | 667.15049 |
| SMILES | O=C(O)CC(=O)OCC1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)C(O[C@@H]2OC[C@@H](O)C(O)[C@H]2O)C(O)[C@@H]1O |
| InChI | InChI=1S/C29H30O18/c30-11-4-14(32)12-6-18(26(44-17(12)5-11)10-1-2-13(31)15(33)3-10)45-29-27(47-28-25(41)22(38)16(34)8-43-28)24(40)23(39)19(46-29)9-42-21(37)7-20(35)36/h1-6,16,19,22-25,27-29,34,38-41H,7-9H2,(H4-,30,31,32,33,35,36)/p+1/t16-,19?,22?,23-,24?,25-,27?,28+,29-/m1/s1 |
| InChIKey | UHWGTKOMYAVSDE-PGPWQGOTSA-O |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | blood plasma (BTO:0000131) | MetaboLights (MTBLS2224) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Cyanidin 3-(6''-malonylsambubioside) (CHEBI:188314) is a anthocyanidin glycoside (CHEBI:71583) |
| IUPAC Name |
|---|
| 3-[[(3S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Manual Xrefs | Databases |
|---|---|
| 24842239 | ChemSpider |
| LMPK12010192 | LIPID MAPS |