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CHEBI:200641 - Aspergilloxide

ChEBI IDCHEBI:200641
ChEBI NameAspergilloxide
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SubmitterMetaboLights
DownloadsMolfile
FormulaC25H40O3
Net Charge0
Average Mass388.592
Monoisotopic Mass388.29775
SMILESCC(C)[C@@H]1CC[C@]2(C)C1=CC[C@]1(C)[C@H]3CC[C@]4(C)O[C@@H]4[C@@H](O)[C@]3(C)[C@@H](O)C[C@H]12
InChIInChI=1S/C25H40O3/c1-14(2)15-7-10-22(3)16(15)8-11-23(4)17-9-12-24(5)21(28-24)20(27)25(17,6)19(26)13-18(22)23/h8,14-15,17-21,26-27H,7,9-13H2,1-6H3/t15-,17+,18-,19-,20+,21+,22+,23+,24-,25-/m0/s1
InChIKeySVQDXKZHXRDFNG-VHTKSKENSA-N
Species of MetaboliteComponentSourceComments
Aspergillusspecies (ncbitaxon:5065) - PubMed (11975634)
ChEBI Ontology
Outgoing Relation(s)
Aspergilloxide (CHEBI:200641) is a organic hydroxy compound (CHEBI:33822)
IUPAC Name 
(1S,2R,5S,7R,8S,9S,10S,12R,13S,16S)-1,5,9,13-tetramethyl-16-propan-2-yl-6-oxapentacyclo[10.7.0.02,9.05,7.013,17]nonadec-17-ene-8,10-diol
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9318704ChemSpider