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CHEBI:72767 - demethoxyfumitremorgin C

Default Structure
ChEBI IDCHEBI:72767
ChEBI Namedemethoxyfumitremorgin C
Stars
DefinitionAn organic heteropentacyclic compound that is a mycotoxic indole alkaloid, consisting of fumitremorgin C lacking the 9-methoxy substituent.
Last Modified15 March 2013
SubmitterKAX
DownloadsMolfile
FormulaC21H23N3O2
Net Charge0
Average Mass349.434
Monoisotopic Mass349.17903
SMILES[H][C@@]12CCCN1C(=O)[C@]1([H])Cc3c(nc4ccccc34)[C@H](C=C(C)C)N1C2=O
InChIInChI=1S/C21H23N3O2/c1-12(2)10-17-19-14(13-6-3-4-7-15(13)22-19)11-18-20(25)23-9-5-8-16(23)21(26)24(17)18/h3-4,6-7,10,16-18,22H,5,8-9,11H2,1-2H3/t16-,17-,18-/m0/s1
InChIKeyLQXCSIKDOISJTI-BZSNNMDCSA-N
Roles Classification
Biological Roles:
mycotoxin  Poisonous substance produced by fungi.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
demethoxyfumitremorgin C (CHEBI:72767) has role mycotoxin (CHEBI:25442)
demethoxyfumitremorgin C (CHEBI:72767) is a indole alkaloid (CHEBI:38958)
demethoxyfumitremorgin C (CHEBI:72767) is a organic heteropentacyclic compound (CHEBI:38164)
IUPAC Name 
(5aS,12S,14aS)-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione
UniProt Name  Source
demethoxyfumitremorgin CUniProt
Manual XrefsDatabases
HMDB0029565HMDB
Registry NumbersSources
Reaxys:4719119Reaxys
Citations