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CHEBI:212913 - Bisabosqual B

ChEBI IDCHEBI:212913
ChEBI NameBisabosqual B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC23H30O5
Net Charge0
Average Mass386.488
Monoisotopic Mass386.20932
SMILESCC(C)=CCC[C@]1(C)Oc2cc(CO)c(C=O)c3c2[C@H]2[C@@H](O3)[C@@](C)(O)CC[C@H]21
InChIInChI=1S/C23H30O5/c1-13(2)6-5-8-23(4)16-7-9-22(3,26)21-18(16)19-17(28-23)10-14(11-24)15(12-25)20(19)27-21/h6,10,12,16,18,21,24,26H,5,7-9,11H2,1-4H3/t16-,18+,21-,22+,23+/m1/s1
InChIKeyPJUNMTHNNQPMQB-MQRVUQIVSA-N
Species of MetaboliteComponentSourceComments
Stachybotrys (ncbitaxon:74721) - PubMed (11827030)
ChEBI Ontology
Outgoing Relation(s)
Bisabosqual B (CHEBI:212913) is a 1-benzopyran (CHEBI:38443)
IUPAC Name 
(7S,8R,11S,12R,13S)-11-hydroxy-3-(hydroxymethyl)-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-carbaldehyde
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8221268ChemSpider