CHEBI:205288 - Calbistrin E

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Calbistrin E
ChEBI ID CHEBI:205288
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H38O7
Net Charge 0
Average Mass 522.638
Monoisotopic Mass 522.26175
InChI InChI=1S/C31H38O7/c1-19(10-8-12-26(33)34)9-7-11-21(3)28(35)22(4)29(36)38-24-18-20(2)17-23-13-15-30(5)31(6,27(23)24)25(32)14-16-37-30/h7-17,20,22,24,27-28,35H,18H2,1-6H3,(H,33,34)/b9-7+,12-8+,19-10+,21-11+/t20-,22+,24+,27-,28+,30-,31-/m1/s1
InChIKey XZKXUILQCBAMTL-CNLDLGIASA-N
SMILES O=C1C=CO[C@]2([C@]1([C@@H]3C(=C[C@@H](C)C[C@@H]3OC(=O)[C@H]([C@@H](O)/C(=C/C=C/C(=C/C=C/C(=O)O)/C)/C)C)C=C2)C)C
Metabolite of Species Details
Penicillium striatisporum (NCBI:txid72154) See: PubMed
ChEBI Ontology
Outgoing Calbistrin E (CHEBI:205288) is a organic heterotricyclic compound (CHEBI:26979)
Calbistrin E (CHEBI:205288) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(2E,4E,6E,8E,10R,11S)-12-[[(4aR,8S,10S,10aS,10bR)-4a,8,10b-trimethyl-1-oxo-8,9,10,10a-tetrahydrobenzo[]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid
Manual Xref Database
9607296 ChemSpider
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