EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:192426 - Gentiocyanin A
| Formula | C36H37O19 |
| Net Charge | +1 |
| Average Mass | 773.673 |
| Monoisotopic Mass | 773.19236 |
| SMILES | O=C(/C=C/c1ccc(O)c(O)c1)OCC1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)c(O)c4)c(O[C@@H]4OC(CO)[C@@H](O)C(O)C4O)cc23)C(O)[C@@H](O)[C@@H]1O |
| InChI | InChI=1S/C36H36O19/c37-12-25-28(44)30(46)32(48)36(54-25)53-24-11-17-22(51-34(24)15-3-5-19(40)21(42)8-15)9-16(38)10-23(17)52-35-33(49)31(47)29(45)26(55-35)13-50-27(43)6-2-14-1-4-18(39)20(41)7-14/h1-11,25-26,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/p+1/t25?,26?,28-,29-,30?,31+,32?,33?,35-,36-/m1/s1 |
| InChIKey | DBWNTBWELCRVQD-UZMBYUDCSA-O |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Pinus radiata (ncbitaxon:3347) | leaf (BTO:0000713) | MetaboLights (MTBLS4567) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Gentiocyanin A (CHEBI:192426) is a anthocyanidin glycoside (CHEBI:71583) |
| IUPAC Name |
|---|
| [(3S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Manual Xrefs | Databases |
|---|---|
| 24842207 | ChemSpider |
| LMPK12010160 | LIPID MAPS |