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

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clavaminate

	Properties	Image
MNX_ID	MNXM2359
reference	chebi:57300
formula	C₈H₁₀N₂O₄
global charge	0
mol weight	198.178
InChIKey	GQHALSXZONOXGJ-WHJCQOFKSA-N
InChI	InChI=1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1
SMILES	[NH3+]C/C=C1\O[C@H]2CC(=O)N2[C@@H]1C(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1
SMILES (mnx)	[CH:1](\[CH2:2][NH2:9])=[C:4]1/[C@@H:7]([C:8](=[O:12])[OH:13])[N:10]2[C:5](=[O:11])[CH2:3][C@@H:6]2[O:14]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:57300 chebi:57300 GQHALSXZONOXGJ-WHJCQOFKSA-N	clavaminate (2S,3Z,5S)-3-(2-azaniumylethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate clavaminic acid zwitterion
vmhM:cmnt vmhmetabolite:cmnt GQHALSXZONOXGJ-WHJCQOFKSA-N	Clavaminate
seed.compound:cpd04063 seedM:cpd04063 GQHALSXZONOXGJ-WHJCQOFKSA-N	Clavaminate (3S,5S)-clavaminic acid Clavaminic acid clavaminate clavaminic acid
kegg.compound:C06660 keggC:C06660 GQHALSXZONOXGJ-WHJCQOFKSA-N	Clavaminic acid Clavaminate
metacyc.compound:CLAVAMINATE metacycM:CLAVAMINATE GQHALSXZONOXGJ-WHJCQOFKSA-N	clavaminate (3S,5S)-clavaminic acid clavaminic acid
CHEBI:15423 chebi:15423 GQHALSXZONOXGJ-WHJCQOFKSA-N	clavaminic acid (2S,3Z,5S)-3-(2-aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Clavaminate Clavaminic acid
chebi:14003 chebi:3733 keggC:M_C06660 seedM:M_cpd04063 vmhM:M_cmnt	secondary/obsolete/fantasy identifier