Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37664
Common Name:	Allantoic acid
Systematic Name:	2,2-bis(carbamoylamino)acetic acid
RefMet Name:	Allantoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	176.0546 (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:	C4H8N4O4
InChIKey:	NUCLJNSWZCHRKL-UHFFFAOYSA-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:	N-carbamoyl-alpha amino acids [C0002403]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(C(=O)O)(NC(=O)N)NC(=O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	203
CHEBI ID:	30837
HMDB ID:	HMDB0001209
KEGG ID:	C00499
Chemspider ID:	198
METLIN ID:	343
MetaCyc ID:	ALLANTOATE
NP-MRD ID(NMR):	NP0000840
Plant Metabolite Hub(Pmhub):	MS000008043

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	149.00 Å3 molecule-1
Toplogical Polar Sufrace Area:	147.54 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	4
logP:	-1.98
Molar Refractivity:	37.37
Fraction sp3 Carbons:	0.25
sp3 Carbons:	1

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