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

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Atagabalin

	Properties	Image
MNX_ID	MNXM42910
reference	chebi:177397
formula	C₁₀H₁₉NO₂
global charge	0
mol weight	185.267
InChIKey	IUVMAUQEZFTTFB-YUMQZZPRSA-N
InChI	InChI=1S/C10H19NO2/c1-7-3-10(6-11,4-8(7)2)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/t7-,8-/m0/s1
SMILES	C[C@H]1CC(CN)(CC(=O)O)C[C@@H]1C

MNX internals

InChI (mnx)	InChI=1/C10H19NO2/c1-7-3-10(6-11,4-8(7)2)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/t7-,8-/m0/s1
SMILES (mnx)	[CH3:1][C@H:7]1[CH2:3][C:10]([CH2:5][C:9](=[O:12])[OH:13])([CH2:6][NH2:11])[CH2:4][C@@H:8]1[CH3:2]

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:177397 chebi:177397 IUVMAUQEZFTTFB-YUMQZZPRSA-N	Atagabalin 2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid
kegg.drug:D09581 keggD:D09581 IUVMAUQEZFTTFB-YUMQZZPRSA-N	Atagabalin (USAN/INN)
keggD:M_D09581	secondary/obsolete/fantasy identifier