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CHEBI:219933 - Calbistrin A

ChEBI IDCHEBI:219933
ChEBI NameCalbistrin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H40O8
Net Charge0
Average Mass540.653
Monoisotopic Mass540.27232
SMILESCC(/C=C/C=C(\C)[C@H](O)[C@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@@]3(C)O[C@@H](O)CC(=O)[C@]3(C)[C@H]21)=C\C=C\C(=O)O
InChIInChI=1S/C31H40O8/c1-18(10-8-12-25(33)34)9-7-11-20(3)28(36)21(4)29(37)38-23-16-19(2)15-22-13-14-30(5)31(6,27(22)23)24(32)17-26(35)39-30/h7-15,19,21,23,26-28,35-36H,16-17H2,1-6H3,(H,33,34)/b9-7+,12-8+,18-10+,20-11+/t19-,21+,23+,26-,27-,28+,30-,31-/m1/s1
InChIKeyYKPRQPBIYQBKND-CCJURPRCSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (8436558)
ChEBI Ontology
Outgoing Relation(s)
Calbistrin A (CHEBI:219933) is a organic heterotricyclic compound (CHEBI:26979)
Calbistrin A (CHEBI:219933) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(2E,4E,6E,8E,10R,11S)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid
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90654572ChemSpider