MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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lergotrile

	Properties	Image
MNX_ID	MNXM59913
reference	chebi:177579
formula	C₁₇H₁₈ClN₃
global charge	0
mol weight	299.805
InChIKey	JKAHWGPTNVUTNB-IXPVHAAZSA-N
InChI	InChI=1S/C17H18ClN3/c1-21-9-10(5-6-19)7-12-11-3-2-4-14-16(11)13(8-15(12)21)17(18)20-14/h2-4,10,12,15,20H,5,7-9H2,1H3/t10-,12-,15-/m1/s1
SMILES	CN1C[C@H](CC#N)C[C@@H]2C3=C4C(=CC=C3)NC(Cl)=C4C[C@H]21

MNX internals

InChI (mnx)	InChI=1/C17H18ClN3/c1-21-9-10(5-6-19)7-12-11-3-2-4-14-16(11)13(8-15(12)21)17(18)20-14/h2-4,10,12,15,20H,5,7-9H2,1H3/t10-,12-,15-/m1/s1
SMILES (mnx)	[CH3:1][N:21]1[CH2:9][C@H:10]([CH2:5][C:6]#[N:19])[CH2:7][C@@H:12]2[C:11]3=[C:16]4[C:13](=[C:17]([Cl:18])[NH:20][C:14]4=[CH:4][CH:2]=[CH:3]3)[CH2:8][C@H:15]21

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:177579 chebi:177579 JKAHWGPTNVUTNB-IXPVHAAZSA-N	lergotrile 2-[(6aR,9S,10aR)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-g]quinolin-9-yl]acetonitrile
kegg.drug:D04693 keggD:D04693 JKAHWGPTNVUTNB-IXPVHAAZSA-N	Lergotrile (USAN/INN)
keggD:M_D04693	secondary/obsolete/fantasy identifier