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
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