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

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lysergic acid

MNXM60728 is deprecated and here replaced by MNXM738780
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM738780
reference	chebi:6604
formula	C₁₆H₁₆N₂O₂
global charge	0
mol weight	268.316
InChIKey	ZAGRKAFMISFKIO-QMTHXVAHSA-N
InChI	InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1
SMILES	CN1C[C@H](C(=O)O)C=C2C3=CC=CC4=C3C(=CN4)C[C@H]21

MNX internals

InChI (mnx)	InChI=1/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1
SMILES (mnx)	[CH3:1][N:18]1[CH2:8][C@H:10]([C:16](=[O:19])[OH:20])[CH:5]=[C:12]2[C:11]3=[C:15]4[C:9](=[CH:7][NH:17][C:13]4=[CH:4][CH:2]=[CH:3]3)[CH2:6][C@H:14]21

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	6
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:6604 chebi:6604 ZAGRKAFMISFKIO-QMTHXVAHSA-N	lysergic acid (8R)-9,10-didehydro-6-methylergoline-8-carboxylic acid (8beta)-9,10-didehydro-6-methylergoline-8-carboxylic acid Lysergic acid
CHEBI:182503 chebi:182503 ZAGRKAFMISFKIO-LNUXAPHWSA-N	6-Methyl-9,10-didehydroergoline-8-carboxylic acid (6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-g]quinoline-9-carboxylic acid
kegg.compound:C07541 keggC:C07541 ZAGRKAFMISFKIO-QMTHXVAHSA-N	Lysergic acid
seed.compound:cpd04711 seedM:cpd04711 ZAGRKAFMISFKIO-LNUXAPHWSA-N	Lysergic acid (8R)-9,10-didehydro-6-methylergoline-8-carboxylate lysergate lysergic acid
metacyc.compound:CPD-12364 metacycM:CPD-12364 ZAGRKAFMISFKIO-QMTHXVAHSA-N	lysergic acid (+)-lysergic acid (8R)-9,10-didehydro-6-methylergoline-8-carboxylate D-lysergic acid lysergate
keggC:M_C07541 seedM:M_cpd04711	secondary/obsolete/fantasy identifier