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CHEBI:214336 - Aspochalamin D

ChEBI IDCHEBI:214336
ChEBI NameAspochalamin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H55N5O4
Net Charge0
Average Mass717.955
Monoisotopic Mass717.42541
SMILESCC1=C[C@@H]2/C=C(/C)CCCCC(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/C44H55N5O4/c1-26(2)21-38-40-29(5)28(4)23-32-22-27(3)13-7-8-14-33(24-39(50)44(32,40)43(53)49-38)48-37-18-12-10-16-35(37)42(52)47-30(6)41(51)45-20-19-31-25-46-36-17-11-9-15-34(31)36/h9-12,15-20,22-23,25-26,29-30,32-33,38,40,46,48H,7-8,13-14,21,24H2,1-6H3,(H,45,51)(H,47,52)(H,49,53)/b20-19+,27-22-/t29-,30-,32+,33?,38+,40+,44-/m1/s1
InChIKeyPCJFHYLIYGCNOL-PTWPLCFUSA-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 D (CHEBI:214336) has role fungal metabolite (CHEBI:76946)
Aspochalamin D (CHEBI:214336) is a cytochalasin (CHEBI:23528)
IUPAC Name 
N-[(2R)-1-[[(E)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxopropan-2-yl]-2-[[(1S,9Z,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-9,12-dien-4-yl]amino]benzamide
Manual XrefsDatabases
78441522ChemSpider