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CHEBI:197968 - Aspochalamin C

ChEBI IDCHEBI:197968
ChEBI NameAspochalamin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H55N5O5
Net Charge0
Average Mass733.954
Monoisotopic Mass733.42032
SMILESCC1=C[C@@H]2/C=C(/C)CCCC(O)C(Nc3ccccc3C(=O)N[C@H](C)C(=O)N/C=C/c3cnc4ccccc34)CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
InChIInChI=1S/C44H55N5O5/c1-25(2)20-37-40-28(5)27(4)22-31-21-26(3)12-11-17-38(50)36(23-39(51)44(31,40)43(54)49-37)48-35-16-10-8-14-33(35)42(53)47-29(6)41(52)45-19-18-30-24-46-34-15-9-7-13-32(30)34/h7-10,13-16,18-19,21-22,24-25,28-29,31,36-38,40,46,48,50H,11-12,17,20,23H2,1-6H3,(H,45,52)(H,47,53)(H,49,54)/b19-18+,26-21-/t28-,29-,31+,36?,37+,38?,40+,44-/m1/s1
InChIKeyYELHVTGJKDJFEW-XGZUFEHESA-N
Species of MetaboliteComponentSourceComments
Aspergillus niveus (ncbitaxon:41281) - PubMed (15712664)
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)
Aspochalamin C (CHEBI:197968) has role fungal metabolite (CHEBI:76946)
Aspochalamin C (CHEBI:197968) is a cytochalasin (CHEBI:23528)
IUPAC Name 
2-[[(1S,9Z,11S,14S,15R,16S)-5-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-9,12-dien-4-yl]amino]-N-[(2R)-1-[[(E)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxopropan-2-yl]benzamide
Manual XrefsDatabases
78440705ChemSpider