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
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	Aspartic acid and derivatives
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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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

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.