RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0037601
RefMet name	Carbamoylaspartate
Systematic name	N-Carbamoyl-L-aspartate
Synonyms	PubChem Synonyms
Exact mass	176.043323 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C5H8N2O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	78599 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1
InChIKey	HLKXYZVTANABHZ-REOHCLBHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@@H](C(=O)O)NC(=O)N)C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Carbamoylaspartate in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Carbamoylaspartate
External Links
Pubchem CID	93072
ChEBI ID	15859
KEGG ID	C00438
HMDB ID	HMDB0000828
Spectral data for Carbamoylaspartate standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Carbamoylaspartate

Rxn ID	KEGG Reaction	Enzyme
R00484	N-Carbamoyl-L-aspartate + H2O <=> L-Aspartate + CO2 + Ammonia	N-Carbamoyl-L-aspartate amidohydrolase
R01397	Carbamoyl phosphate + L-Aspartate <=> Orthophosphate + N-Carbamoyl-L-aspartate	carbamoyl-phosphate:L-aspartate carbamoyltransferase
R01993	(S)-Dihydroorotate + H2O <=> N-Carbamoyl-L-aspartate	(S)-dihydroorotate amidohydrolase

Table of KEGG human pathways containing Carbamoylaspartate

Pathway ID	Human Pathway	# of reactions
hsa00240	Pyrimidine metabolism	2
hsa00250	Alanine, aspartate and glutamate metabolism	1
hsa01100	Metabolic pathways	1