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

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urocanate

	Properties	Image
MNX_ID	MNXM1108291
reference	chebi:27247
formula	C₆H₅N₂O₂
global charge	-1
mol weight	137.118
InChIKey	LOIYMIARKYCTBW-UHFFFAOYSA-M
InChI	InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1
SMILES	O=C([O-])C=CC1=CNC=N1

MNX internals

InChI (mnx)	InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1?
SMILES (mnx)	[CH:1](=[CH:2][C:6](=[O:9])[OH:10])[C:5]1=[CH:3][N:7]=[CH:4][NH:8]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	6
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
CHEBI:27247 chebi:27247 LOIYMIARKYCTBW-UHFFFAOYSA-M	urocanate 3-(1H-imidazol-4-yl)prop-2-enoate
hmdb:HMDB0062562 LOIYMIARKYCTBW-UHFFFAOYSA-N	Trans-urocanate 3-(1H-Imidazol-4-yl)-2-propenoate 3-(1H-Imidazol-4-yl)-2-propenoic acid 3-(1H-imidazol-5-yl)prop-2-enoic acid 3-Imidazol-4-ylacrylate 3-Imidazol-4-ylacrylic acid Urocanate trans-Urocanic acid urocanic acid
bigg.metabolite:urcan biggM:urcan LOIYMIARKYCTBW-UHFFFAOYSA-M	Urocanate
vmhM:urocan vmhmetabolite:urocan LOIYMIARKYCTBW-UHFFFAOYSA-N	Urocanate 3-(1H-imidazol-5-yl)prop-2-enoic acid
CHEBI:27248 chebi:27248 LOIYMIARKYCTBW-UHFFFAOYSA-N	urocanic acid 3-(1H-imidazol-4-yl)-2-propenoic acid 3-(1H-imidazol-4-yl)prop-2-enoic acid 3-imidazol-4-ylacrylic acid
hmdb:HMDB62562 biggM:M_urcan vmhM:M_urocan	secondary/obsolete/fantasy identifier