EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:175836 - trans-Grandmarin isovalerate

ChEBI IDCHEBI:175836
ChEBI Nametrans-Grandmarin isovalerate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H24O7
Net Charge0
Average Mass376.405
Monoisotopic Mass376.15220
SMILESCOc1cc2c(c3oc(=O)ccc13)C(O)C(OC(=O)CC(C)C)C(C)(C)O2
InChIInChI=1S/C20H24O7/c1-10(2)8-15(22)26-19-17(23)16-13(27-20(19,3)4)9-12(24-5)11-6-7-14(21)25-18(11)16/h6-7,9-10,17,19,23H,8H2,1-5H3
InChIKeyKULKFALUVSLOHX-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
trans-Grandmarin isovalerate (CHEBI:175836) is a coumarins (CHEBI:23403)
IUPAC Name 
(10-hydroxy-5-methoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-]chromen-9-yl) 3-methylbutanoate
Manual XrefsDatabases
HMDB0039032HMDB
35014725ChemSpider