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CHEBI:72764 - 12,13-dihydroxyfumitremorgin C

ChEBI IDCHEBI:72764
ChEBI Name12,13-dihydroxyfumitremorgin C
Stars
DefinitionAn indole alkaloid that is fumitremorgin C substituted at positions 12 and 13 by hydroxy groups.
Last Modified25 March 2013
SubmitterKAX
DownloadsMolfile
FormulaC22H25N3O5
Net Charge0
Average Mass411.458
Monoisotopic Mass411.17942
SMILES[H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](O)c3c(nc4cc(OC)ccc34)[C@H](C=C(C)C)N1C2=O
InChIInChI=1S/C22H25N3O5/c1-11(2)9-16-18-17(13-7-6-12(30-3)10-14(13)23-18)19(26)22(29)21(28)24-8-4-5-15(24)20(27)25(16)22/h6-7,9-10,15-16,19,23,26,29H,4-5,8H2,1-3H3/t15-,16-,19-,22+/m0/s1
InChIKeyCPHRCQUGNAGVIB-FWJAZRMLSA-N
Roles Classification
Biological Role:
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)
12,13-dihydroxyfumitremorgin C (CHEBI:72764) has functional parent fumitremorgin C (CHEBI:72763)
12,13-dihydroxyfumitremorgin C (CHEBI:72764) is a aromatic ether (CHEBI:35618)
12,13-dihydroxyfumitremorgin C (CHEBI:72764) is a diol (CHEBI:23824)
12,13-dihydroxyfumitremorgin C (CHEBI:72764) is a indole alkaloid (CHEBI:38958)
12,13-dihydroxyfumitremorgin C (CHEBI:72764) is a organic heteropentacyclic compound (CHEBI:38164)
IUPAC Name 
(5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-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
Synonym  Source
12α,13α-dihydroxyfumitremorgin CChEBI
UniProt Name  Source
12α,13α-dihydroxyfumitremorgin CUniProt
Manual XrefsDatabases
HMDB0038581HMDB
Registry NumbersSources
Reaxys:4727408Reaxys
CAS:111427-99-7HMDB
Citations