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CHEBI:217234 - Bisaspochalasin C

ChEBI IDCHEBI:217234
ChEBI NameBisaspochalasin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H68N2O10S
Net Charge0
Average Mass865.143
Monoisotopic Mass864.45947
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(OO)C(C)=C(C)[C@H]5[C@H](CC(C)C)NC(=O)[C@@]45C3=O)C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
InChIInChI=1S/C48H68N2O10S/c1-22(2)15-32-40-27(8)26(7)19-30-17-24(5)11-13-34(51)36(53)20-38(43(55)47(30,40)45(57)49-32)61-39-21-37(54)35(52)14-12-25(6)18-31-42(60-59)29(10)28(9)41-33(16-23(3)4)50-46(58)48(31,41)44(39)56/h17-19,22-23,27,30-35,38-42,51-52,59H,11-16,20-21H2,1-10H3,(H,49,57)(H,50,58)/b24-17+,25-18+/t27-,30+,31+,32+,33+,34-,35-,38-,39-,40+,41+,42?,47+,48+/m1/s1
InChIKeyFMJGIXCBZMGPNC-ZIDCJWJXSA-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 C (CHEBI:217234) has role fungal metabolite (CHEBI:76946)
Bisaspochalasin C (CHEBI:217234) is a cytochalasin (CHEBI:23528)
IUPAC Name 
(1R,3R,6R,9E,11R,15R,16S)-12-hydroperoxy-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-9,13-diene-2,5,18-trione