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

Feedback

L-arogenate

	Properties	Image
MNX_ID	MNXM696
reference	chebi:58180
formula	C₁₀H₁₂NO₅
global charge	-1
mol weight	226.208
InChIKey	MIEILDYWGANZNH-DSQUFTABSA-M
InChI	InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/p-1/t6?,7-,10?/m0/s1
SMILES	[NH3+][C@@H](CC1(C(=O)[O-])C=CC(O)C=C1)C(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/t6?,7-,10?/m0/s1
SMILES (mnx)	[CH:1]1=[CH:3][C:10]([CH2:5][C@@H:7]([C:8](=[O:13])[OH:14])[NH2:11])([C:9](=[O:15])[OH:16])[CH:4]=[CH:2][CH:6]1[OH:12]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	7
in models (compartimentalized)	9

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58180 chebi:58180 MIEILDYWGANZNH-DSQUFTABSA-M	L-arogenate 1-[(2S)-2-azaniumyl-2-carboxylatoethyl]-4-hydroxycyclohexa-2,5-diene-1-carboxylate L-arogenate anion L-arogenate(1-)
bigg.metabolite:Largn biggM:Largn	L-Arogenate
sabiork.compound:5256 sabiorkM:5256 kegg.compound:C00826 keggC:C00826 MIEILDYWGANZNH-DSQUFTABSA-N MIEILDYWGANZNH-UHFFFAOYSA-N	L-Arogenate L-Arogenic acid Pretyrosine
vmhM:Largn vmhmetabolite:Largn MIEILDYWGANZNH-DSQUFTABSA-M	L-Arogenate VMH API:automatic:02-Jul-2022 07:19:41
hmdb:HMDB0304400 MIEILDYWGANZNH-UHFFFAOYSA-M	L-arogenate 1-(2-ammonio-2-carboxylatoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate 1-(2-azaniumyl-2-carboxylatoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate 2-Amino-3-(1-carboxy-4-hydroxycyclohexa-2,5-dien-1-yl)propanoic acid L-Arogenic acid
metacyc.compound:CPD-659 metacycM:CPD-659 MIEILDYWGANZNH-DSQUFTABSA-M	L-arogenate L-arogenic acid pretyrosine
CHEBI:17530 chebi:17530 MIEILDYWGANZNH-DSQUFTABSA-N	L-arogenic acid 1-[(2S)-2-amino-2-carboxyethyl]-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid L-Arogenate L-Arogenic acid Pretyrosine alpha-Amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoic acid
hmdb:HMDB0304809 MIEILDYWGANZNH-DSQUFTABSA-N	Pretyrosine 1-[(2S)-2-amino-2-carboxyethyl]-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid Arogenate L-Arogenate L-Arogenic acid a-Amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoate a-Amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoic acid alpha-Amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoate alpha-Amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoic acid alpha-amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoate alpha-amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoic acid arogenate
seed.compound:cpd00616 seedM:cpd00616 MIEILDYWGANZNH-DSQUFTABSA-M	Pretyrosine CPD-659 L-Arogenate L-Arogenic acid L-arogenate L-arogenic acid pretyrosine
CHEBI:21239 chebi:21239 MIEILDYWGANZNH-UHFFFAOYSA-N	arogenic acid 1-(2-amino-2-carboxyethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid alpha-amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoic acid pretyrosine
chebi:13081 chebi:21238 chebi:6190 biggM:M_Largn keggC:M_C00826 seedM:M_cpd00616 vmhM:M_Largn	secondary/obsolete/fantasy identifier