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CHEBI:217228 - Bisaspochalasin B

ChEBI IDCHEBI:217228
ChEBI NameBisaspochalasin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H68N2O8S
Net Charge0
Average Mass833.145
Monoisotopic Mass832.46964
SMILESCC1=C[C@@H]2/C=C(\C)CC[C@@H](O)C(=O)C[C@@H](S[C@@H]3CC(=O)[C@H](O)CC/C(C)=C/[C@H]4C=C(C)[C@@H](C)[C@H]5[C@H](CC(C)C)NC(=O)[C@]54C3=O)C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
InChIInChI=1S/C48H68N2O8S/c1-23(2)15-33-41-29(9)27(7)19-31-17-25(5)11-13-35(51)37(53)21-39(43(55)47(31,41)45(57)49-33)59-40-22-38(54)36(52)14-12-26(6)18-32-20-28(8)30(10)42-34(16-24(3)4)50-46(58)48(32,42)44(40)56/h17-20,23-24,29-36,39-42,51-52H,11-16,21-22H2,1-10H3,(H,49,57)(H,50,58)/b25-17+,26-18+/t29-,30-,31+,32+,33+,34+,35-,36-,39-,40-,41+,42+,47+,48+/m1/s1
InChIKeyIINRTIGSFWBPDH-NNPKYMPQSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (33001654)
Roles Classification
Biological Role:
fungal metabolite  Any eukaryotic metabolite produced during a metabolic reaction in fungi, the kingdom that includes microorganisms such as the yeasts and moulds.
ChEBI Ontology
Outgoing Relation(s)
Bisaspochalasin B (CHEBI:217228) has role fungal metabolite (CHEBI:76946)
Bisaspochalasin B (CHEBI:217228) is a cytochalasin (CHEBI:23528)
IUPAC Name 
(1S,3R,6R,9E,11S,14S,15R,16S)-6-hydroxy-3-[[(1S,3R,6R,9E,11S,14S,15R,16S)-6-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,5,18-trioxo-17-azatricyclo[9.7.0.01,15]octadeca-9,12-dien-3-yl]sulanyl]-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione