CHEBI:225069 - Asperophiobolin B

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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 Asperophiobolin B
ChEBI ID CHEBI:225069
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H35NO3
Net Charge 0
Average Mass 397.559
Monoisotopic Mass 397.26169
InChI InChI=1S/C25H35NO3/c1-15(2)7-6-8-16(3)17-11-12-23(4)13-20-21-18(9-10-19(17)23)22(27)26-25(21,29)14-24(20,5)28/h6-10,16-17,20-21,28-29H,11-14H2,1-5H3,(H,26,27)/b8-6-,18-9+,19-10?/t16-,17+,20-,21-,23+,24+,25-/m0/s1
InChIKey XLWSRBGCDBHJIY-OAAWIFEUSA-N
SMILES O=C1N[C@]2(O)C[C@](O)(C)[C@@H]3[C@@H]2C1=CC=C4[C@@](CC[C@@H]4[C@H](/C=C\C=C(C)C)C)(C)C3
Metabolite of Species Details
Aspergillus (NCBI:txid5052) See: PubMed
ChEBI Ontology
Outgoing Asperophiobolin B (CHEBI:225069) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name
(1S,3R,6R,9E,13S,15R,16R)-13,15-dihydroxy-3,15-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-azatetracyclo[8.5.1.03,7.013,16]hexadeca-7,9-dien-11-one