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

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D-octopine

	Properties	Image
MNX_ID	MNXM1368994
reference	chebi:57520
formula	C₉H₁₈N₄O₄
global charge	0
mol weight	246.267
InChIKey	IMXSCCDUAFEIOE-RITPCOANSA-N
InChI	InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1
SMILES	C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1
SMILES (mnx)	[CH3:1][C@H:5]([C:7](=[O:14])[OH:15])[NH:13][C@@H:6]([CH2:3][CH2:2][CH2:4][NH:12][C:9](=[NH:10])[NH2:11])[C:8](=[O:16])[OH:17]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:57520 chebi:57520 IMXSCCDUAFEIOE-RITPCOANSA-N	D-octopine (2S)-5-{[amino(iminio)methyl]amino}-2-{[(1R)-1-carboxylatoethyl]ammonio}pentanoate (2S)-5-{[amino(iminiumyl)methyl]amino}-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate D-octopine dizwitterion
CHEBI:67037 chebi:67037 IMXSCCDUAFEIOE-RITPCOANSA-M	D-octopine(1-) (2S)-5-[(ammoniocarbonoimidoyl)amino]-2-{[(1R)-1-carboxylatoethyl]amino}pentanoate
CHEBI:15805 chebi:15805 IMXSCCDUAFEIOE-RITPCOANSA-N	D-octopine Arginine, N2-(1-carboxyethyl)-, L- D-(+)-Octopine D-Octopine L-Arginine, N2-(1-carboxyethyl)-, (R)- L-Arginine, N2-[(1R)-1-carboxyethyl]- N(2)-(D-1-carboxyethyl)-L-arginine N(2)-[(1R)-1-carboxyethyl]-L-arginine N2-(1-Carboxyethyl)-L-arginine N2-(D-1-Carboxyethyl)-L-arginine Octopine
metacyc.compound:CPD-309 metacycM:CPD-309 IMXSCCDUAFEIOE-RITPCOANSA-N	D-octopine D-(+)-octopine L-arginine, N2-(1-carboxyethyl)-, (R)- L-arginine, N2-[(1R)-1-carboxyethyl]- N2-(1-carboxyethyl)-, (R)-L-arginine N2-(1-carboxyethyl)-L-arginine N2-(D-1-carboxyethyl)-L-arginine N2-[(1R)-1-carboxyethyl]-L-arginine arginine, N2-(1-carboxyethyl)-, L- arginine, N2-(1-carboxyethyl)-, L-arginine
sabiork.compound:7104 sabiorkM:7104 IMXSCCDUAFEIOE-RITPCOANSA-N	N2-(1-Carboxyethyl)-L-arginine Arginine, N2-(1-carboxyethyl)-, L- D-(+)-Octopine D-Octopine L-Arginine, N2-(1-carboxyethyl)-, (R)- L-Arginine, N2-[(1R)-1-carboxyethyl]- Octopine
seed.compound:cpd02553 seedM:cpd02553 IMXSCCDUAFEIOE-RITPCOANSA-N	Octopine Arginine, N2-(1-carboxyethyl)-, L- Arginine, N2-(1-carboxyethyl)-, L-arginine D-(+)-Octopine D-(+)-octopine D-Octopine D-octopine L-Arginine, N2-(1-carboxyethyl)-, (R)- L-Arginine, N2-[(1R)-1-carboxyethyl]- L-arginine, N2-(1-carboxyethyl)-, (R)- L-arginine, N2-[(1R)-1-carboxyethyl]- N2-(1-Carboxyethyl)-L-arginine N2-(1-carboxyethyl)-, (R)-L-arginine N2-(1-carboxyethyl)-L-arginine N2-(D-1-Carboxyethyl)-L-arginine N2-(D-1-carboxyethyl)-L-arginine N2-[(1R)-1-carboxyethyl]-L-Arginine N2-[(1R)-1-carboxyethyl]-L-arginine arginine, N2-(1-carboxyethyl)-, L- arginine, N2-(1-carboxyethyl)-, L-arginine octp
kegg.compound:C04137 keggC:C04137 IMXSCCDUAFEIOE-RITPCOANSA-N	Octopine Arginine, N2-(1-carboxyethyl)-, L- D-(+)-Octopine D-Octopine L-Arginine, N2-(1-carboxyethyl)-, (R)- L-Arginine, N2-[(1R)-1-carboxyethyl]- N2-(1-Carboxyethyl)-L-arginine N2-(D-1-Carboxyethyl)-L-arginine
chebi:12631 chebi:21810 chebi:7366 keggC:M_C04137 seedM:M_cpd02553	secondary/obsolete/fantasy identifier