CHEBI:31121 - 4'''-demalonylsalvianin

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name 4'''-demalonylsalvianin ChEBI ID CHEBI:31121 Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C39H39O21 Net Charge +1 Average Mass 843.71440 Monoisotopic Mass 843.19783 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 SMILES O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[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]1O ChEBI Ontology Outgoing 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 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 Sources 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 Manual Xrefs Databases C00006775 KNApSAcK C12641 KEGG COMPOUND View more database links Registry Numbers Types Sources 168753-27-3 CAS Registry Number KEGG COMPOUND 4645651 Beilstein Registry Number Beilstein Last Modified 28 July 2014