CHEBI:6664 - malonylapiin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name malonylapiin
ChEBI ID CHEBI:6664
Definition A glycosyloxyflavone that is the 6''-malanoate ester of apiin.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C29H30O17
Net Charge 0
Average Mass 650.53830
Monoisotopic Mass 650.14830
InChI InChI=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
InChIKey JNAHTYWPEQLJRT-CQRLEKJLSA-N
SMILES OC[C@@]1(O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@H]2Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@@H]1O
Metabolite of Species Details
Petroselinum crispum (NCBI:txid4043) Found in leaf (BTO:0000713). See: PubMed
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
6''-Malonylapiin HMDB
7-O-[beta-D-apiosyl-(1->2)-(6-malonyl-beta-D-glucoside)] KEGG COMPOUND
Manual Xrefs Databases
C05622 KEGG COMPOUND
HMDB0037601 HMDB
View more database links
Registry Number Type Source
6627061 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
18214349 PubMed citation Europe PMC
IND43873156 Agricola citation Europe PMC
Last Modified
09 June 2015