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CHEBI:168278 - Clausarinol

ChEBI IDCHEBI:168278
ChEBI NameClausarinol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H30O6
Net Charge0
Average Mass414.498
Monoisotopic Mass414.20424
SMILESC=CC(C)(C)c1cc2c(O)c3c(c(C(C)(C)C=C)c2oc1=O)OC(C)(C)C(O)C3O
InChIInChI=1S/C24H30O6/c1-9-22(3,4)13-11-12-16(25)14-17(26)20(27)24(7,8)30-19(14)15(23(5,6)10-2)18(12)29-21(13)28/h9-11,17,20,25-27H,1-2H2,3-8H3
InChIKeyAMSRLBLJHNYGNW-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Clausarinol (CHEBI:168278) is a coumarins (CHEBI:23403)
IUPAC Name 
3,4,5-trihydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-g]chromen-8-one
Manual XrefsDatabases
HMDB0041407HMDB
35015175ChemSpider