Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38261
Common Name:	Guanidinosuccinic acid
Systematic Name:	(2S)-2-carbamimidamidobutanedioic acid
RefMet Name:	Guanidinosuccinic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	175.0593 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C5H9N3O4
InChIKey:	VVHOUVWJCQOYGG-REOHCLBHSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Aspartic acid and derivatives [C0004317]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C([C@@H](C(=O)O)NC(=N)N)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439918
CHEBI ID:	17072
HMDB ID:	HMDB0003157
KEGG ID:	C03139
Chemspider ID:	388951
METLIN ID:	10
NP-MRD ID(NMR):	NP0000426
Plant Metabolite Hub(Pmhub):	MS000000373

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	155.30 Å3 molecule-1
Toplogical Polar Sufrace Area:	136.50 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	4
logP:	-1.32
Molar Refractivity:	39.24
Fraction sp3 Carbons:	0.40
sp3 Carbons:	2

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y