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CHEBI:175937 - (R)-Heraclenol 2'-(3-methylbutanoate)

ChEBI IDCHEBI:175937
ChEBI Name(R)-Heraclenol 2'-(3-methylbutanoate)
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SubmitterMetaboLights
DownloadsMolfile
FormulaC21H24O7
Net Charge0
Average Mass388.416
Monoisotopic Mass388.15220
SMILESCC(C)CC(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O
InChIInChI=1S/C21H24O7/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/h5-8,10,12,15,24H,9,11H2,1-4H3
InChIKeyAEXJMQYVIPHZDJ-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
(R)-Heraclenol 2'-(3-methylbutanoate) (CHEBI:175937) is a psoralens (CHEBI:26369)
IUPAC Name 
[3-hydroxy-3-methyl-1-(7-oxouro[3,2-g]chromen-9-yl)oxybutan-2-yl] 3-methylbutanoate
Manual XrefsDatabases
HMDB0039059HMDB
29814597ChemSpider