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CHEBI:222316 - Bisabosqual C

ChEBI IDCHEBI:222316
ChEBI NameBisabosqual C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H28O6
Net Charge0
Average Mass400.471
Monoisotopic Mass400.18859
SMILESCC(C)=CCC[C@]1(C)Oc2cc(C=O)c(C=O)c3c2[C@@]2(O)[C@@H](O3)[C@@](C)(O)CC[C@H]21
InChIInChI=1S/C23H28O6/c1-13(2)6-5-8-22(4)17-7-9-21(3,26)20-23(17,27)18-16(29-22)10-14(11-24)15(12-25)19(18)28-20/h6,10-12,17,20,26-27H,5,7-9H2,1-4H3/t17-,20-,21-,22-,23+/m0/s1
InChIKeyFGBBGDWEXFKAKY-DIMAQAOGSA-N
Species of MetaboliteComponentSourceComments
Stachybotrys (ncbitaxon:74721) - PubMed (11827030)
ChEBI Ontology
Outgoing Relation(s)
Bisabosqual C (CHEBI:222316) is a 1-benzopyran (CHEBI:38443)
IUPAC Name 
(7S,8R,11S,12S,13R)-11,13-dihydroxy-7,11-dimethyl-7-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,3-dicarbaldehyde
Manual XrefsDatabases
8245119ChemSpider