EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:31121 - 4'''-demalonylsalvianin
| Formula | C39H39O21 |
| Net Charge | +1 |
| Average Mass | 843.720 |
| Monoisotopic Mass | 843.19783 |
| SMILES | O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O |
| InChI | InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 |
| InChIKey | HWGACSBPJIKSNP-KMKFZPLVSA-O |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 4'''-demalonylsalvianin (CHEBI:31121) has functional parent pelargonidin (CHEBI:25863) |
| 4'''-demalonylsalvianin (CHEBI:31121) is a anthocyanin cation (CHEBI:35218) |
| 4'''-demalonylsalvianin (CHEBI:31121) is conjugate acid of 4'''-demalonylsalvianin(1−) (CHEBI:58638) |
| Incoming Relation(s) |
| 4'''-demalonylsalvianin(1−) (CHEBI:58638) is conjugate base of 4'''-demalonylsalvianin (CHEBI:31121) |
| IUPAC Name |
|---|
| 3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-β-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside |
| Synonyms | Source |
|---|---|
| 4'''-Demalonylsalvianin | KEGG COMPOUND |
| Monodemalonylsalvianin | KEGG COMPOUND |
| pelargonidin 3-O-(6-O-caffeoyl-β-D-glucoside) 5-O-(6-O-malonyl-β-D-glucoside) | ChEBI |