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CHEBI:184047 - Ergovaline

ChEBI IDCHEBI:184047
ChEBI NameErgovaline
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H35N5O5
Net Charge0
Average Mass533.629
Monoisotopic Mass533.26382
SMILES[H][C@@]12Cc3cnc4cccc(c34)C1=C[C@@H](C(=O)N[C@]1(C)O[C@]3(O)N(C1=O)[C@@H](C(C)C)C(=O)N1CCC[C@]13[H])CN2C
InChIInChI=1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/t17-,21-,22+,24+,28-,29+/m1/s1
InChIKeyBGHDUTQZGWOQIA-VQSKNWBGSA-N
Species of MetaboliteComponentSourceComments
Nippostrongylus brasiliensis (ncbitaxon:27835) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3486)
Mus musculus (ncbitaxon:10090) small intestine (BTO:0000651) MetaboLights (MTBLS3486) Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424]
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)
Ergovaline (CHEBI:184047) is a peptide ergot alkaloid (CHEBI:25904)
IUPAC Name 
(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-g]quinoline-9-carboxamide
Manual XrefsDatabases
94635ChemSpider