EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:175918 - (R)-Heraclenol 2'-(3-methyl-2-butenoate)

ChEBI IDCHEBI:175918
ChEBI Name(R)-Heraclenol 2'-(3-methyl-2-butenoate)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H22O7
Net Charge0
Average Mass386.400
Monoisotopic Mass386.13655
SMILESCC(C)=CC(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O
InChIInChI=1S/C21H22O7/c1-12(2)9-17(23)27-15(21(3,4)24)11-26-20-18-14(7-8-25-18)10-13-5-6-16(22)28-19(13)20/h5-10,15,24H,11H2,1-4H3
InChIKeyYFMSPAAEUUQLDI-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
(R)-Heraclenol 2'-(3-methyl-2-butenoate) (CHEBI:175918) is a psoralens (CHEBI:26369)
IUPAC Name 
[3-hydroxy-3-methyl-1-(7-oxouro[3,2-g]chromen-9-yl)oxybutan-2-yl] 3-methylbut-2-enoate
Manual XrefsDatabases
HMDB0039058HMDB
35014731ChemSpider