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CHEBI:216397 - Aspergillusol B

ChEBI IDCHEBI:216397
ChEBI NameAspergillusol B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC12H12O5
Net Charge0
Average Mass236.223
Monoisotopic Mass236.06847
SMILESC=C(C)C#CC1=C[C@H]2OC(=O)O[C@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C12H12O5/c1-6(2)3-4-7-5-8-11(10(14)9(7)13)17-12(15)16-8/h5,8-11,13-14H,1H2,2H3/t8-,9+,10-,11-/m1/s1
InChIKeyOFNHXQSEJLXFQB-LMLFDSFASA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (25375978)
ChEBI Ontology
Outgoing Relation(s)
Aspergillusol B (CHEBI:216397) is a carbonate ester (CHEBI:46722)
IUPAC Name 
(3aS,4R,5S,7aR)-4,5-dihydroxy-6-(3-methylbut-3-en-1-ynyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one
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78438639ChemSpider