EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:219831 - Benzopyranyl capriate

ChEBI IDCHEBI:219831
ChEBI NameBenzopyranyl capriate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H40O5
Net Charge0
Average Mass444.612
Monoisotopic Mass444.28757
SMILESCCCCCCCCCC(=O)Oc1cc2c(cc1[C@@H](C)C(=O)O)C=C(CCC(C)C)OC2
InChIInChI=1S/C27H40O5/c1-5-6-7-8-9-10-11-12-26(28)32-25-17-22-18-31-23(14-13-19(2)3)15-21(22)16-24(25)20(4)27(29)30/h15-17,19-20H,5-14,18H2,1-4H3,(H,29,30)/t20-/m1/s1
InChIKeyHCFRHUSCBAVWFF-HXUWFJFHSA-N
Species of MetaboliteComponentSourceComments
Monascus (ncbitaxon:5097) - PubMed (23432151)
ChEBI Ontology
Outgoing Relation(s)
Benzopyranyl capriate (CHEBI:219831) is a 2-benzopyran (CHEBI:38444)
IUPAC Name 
2-[7-decanoyloxy-3-(3-methylbutyl)-1H-isochromen-6-yl]propanoic acid
Manual XrefsDatabases
30829887ChemSpider