EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:206272 - Aspochalamin A

ChEBI IDCHEBI:206272
ChEBI NameAspochalamin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H55N5O6
Net Charge0
Average Mass749.953
Monoisotopic Mass749.41523
SMILESCC1=C[C@@H]2/C=C(/C)CCC(O)C(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/C44H55N5O6/c1-24(2)19-35-39-27(5)26(4)21-30-20-25(3)15-16-37(50)40(52)36(22-38(51)44(30,39)43(55)49-35)48-34-14-10-8-12-32(34)42(54)47-28(6)41(53)45-18-17-29-23-46-33-13-9-7-11-31(29)33/h7-14,17-18,20-21,23-24,27-28,30,35-37,39-40,46,48,50,52H,15-16,19,22H2,1-6H3,(H,45,53)(H,47,54)(H,49,55)/b18-17+,25-20-/t27-,28-,30+,35+,36?,37?,39+,40?,44-/m1/s1
InChIKeyKEELNIMPYFTRIJ-ZBFZKZRASA-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 A (CHEBI:206272) has role fungal metabolite (CHEBI:76946)
Aspochalamin A (CHEBI:206272) is a cytochalasin (CHEBI:23528)
IUPAC Name 
2-[[(1S,9Z,11S,14S,15R,16S)-5,6-dihydroxy-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
28282375ChemSpider