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

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spinacine

	Properties	Image
MNX_ID	MNXM115488
reference	chebi:177618
formula	C₇H₉N₃O₂
global charge	0
mol weight	167.168
InChIKey	YCFJXOFFQLPCHD-YFKPBYRVSA-N
InChI	InChI=1S/C7H9N3O2/c11-7(12)5-1-4-6(2-8-5)10-3-9-4/h3,5,8H,1-2H2,(H,9,10)(H,11,12)/t5-/m0/s1
SMILES	O=C(O)[C@@H]1CC2=C(CN1)NC=N2

MNX internals

InChI (mnx)	InChI=1/C7H9N3O2/c11-7(12)5-1-4-6(2-8-5)10-3-9-4/h3,5,8H,1-2H2,(H,9,10)(H,11,12)/t5-/m0/s1
SMILES (mnx)	[CH2:1]1[C:4]2=[C:6]([CH2:2][NH:8][C@@H:5]1[C:7](=[O:11])[OH:12])[NH:10][CH:3]=[N:9]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:177618 chebi:177618 YCFJXOFFQLPCHD-YFKPBYRVSA-N	spinacine (6S)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
hmdb:HMDB0029873 YCFJXOFFQLPCHD-UHFFFAOYSA-N	(S)-Spinacine 1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid 3H,4H,5H,6H,7H-Imidazo[4,5-c]pyridine-6-carboxylate 4,5,6,7-Tetrahydro-1H-imidazo(4,5-c)pyridine-6-carboxylic acid Spinacine
CHEBI:172422 chebi:172422 YCFJXOFFQLPCHD-UHFFFAOYSA-N	(S)-Spinacine 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
hmdb:HMDB29873	secondary/obsolete/fantasy identifier