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CHEBI:6664 - malonylapiin

ChEBI IDCHEBI:6664
ChEBI Namemalonylapiin
Stars
DefinitionA glycosyloxyflavone that is the 6''-malanoate ester of apiin.
Last Modified9 June 2015
DownloadsMolfile
FormulaC29H30O17
Net Charge0
Average Mass650.542
Monoisotopic Mass650.14830
SMILESO=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H30O17/c30-10-29(40)11-42-28(26(29)39)46-25-24(38)23(37)19(9-41-21(36)8-20(34)35)45-27(25)43-14-5-15(32)22-16(33)7-17(44-18(22)6-14)12-1-3-13(31)4-2-12/h1-7,19,23-28,30-32,37-40H,8-11H2,(H,34,35)/t19-,23-,24+,25-,26+,27-,28+,29-/m1/s1
InChIKeyJNAHTYWPEQLJRT-CQRLEKJLSA-N
Species of MetaboliteComponentSourceComments
Petroselinum crispum (ncbitaxon:4043) leaf (BTO:0000713) PubMed (18214349)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
malonylapiin (CHEBI:6664) has functional parent apiin (CHEBI:15932)
malonylapiin (CHEBI:6664) has role plant metabolite (CHEBI:76924)
malonylapiin (CHEBI:6664) is a dihydroxyflavone (CHEBI:38686)
malonylapiin (CHEBI:6664) is a disaccharide derivative (CHEBI:63353)
malonylapiin (CHEBI:6664) is a glycosyloxyflavone (CHEBI:50018)
malonylapiin (CHEBI:6664) is a malonate ester (CHEBI:38083)
IUPAC Name 
5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-β-D-glucopyranoside
Synonyms  Source
7-O-[beta-D-apiosyl-(1->2)-(6-malonyl-beta-D-glucoside)]KEGG COMPOUND
6''-MalonylapiinHMDB
Manual XrefsDatabases
C05622KEGG COMPOUND
HMDB0037601HMDB
Registry NumbersSources
Reaxys:6627061Reaxys
Citations