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enzymes (3) Show 3 proteins

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:46:13 UTC

HMDB ID

HMDB0000828

Secondary Accession Numbers

HMDB00828

Metabolite Identification

Common Name

Ureidosuccinic acid

Description

Ureidosuccinic acid, also known as L-ureidosuccinate or carbamyl-L-aspartate, belongs to the class of organic compounds known as aspartic acids and derivatives. Aspartic acids and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Ureidosuccinic acid is also classified as a carbamate derivative. It is a solid that is soluble in water. Ureidosuccinic acid exists in all living species, ranging from bacteria to plants to humans. Ureidosuccinic acid can be biosynthesized from carbamoyl phosphate and L-aspartic acid through the action of the enzyme known as aspartate carbamoyltransferase (ACTase) and serves as an intermediate in pyrimidine biosynthesis. In humans, a drop in the level of urinary ureidosuccinic acid is associated with bladder cancer (PMID: 25562196 ). It is also involved in the metabolic disorder called Canavan disease.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  N   UNK     0       3.286   3.437   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       5.954   3.437   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.287   1.127   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.621   0.357   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.954   0.357   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Carbamyl-L-aspartic acid	ChEBI
L-Ureidosuccinic acid	ChEBI
N-(Aminocarbonyl)-L-aspartic acid	ChEBI
N-Carbamoyl-L-aspartate	ChEBI
N-Carbamoyl-S-aspartic acid	ChEBI
Carbamyl-L-aspartate	Generator
L-Ureidosuccinate	Generator
N-(Aminocarbonyl)-L-aspartate	Generator
N-Carbamoyl-L-aspartic acid	Generator
N-Carbamoyl-S-aspartate	Generator
Ureidosuccinate	Generator
2-Ureidobutanedioate	HMDB
2-Ureidobutanedioic acid	HMDB
Carbamoylaspartic acid	HMDB
Carbamylaspartic acid	HMDB
L-N-Carbamoylaspartic acid	HMDB
N-Carbamoylaspartate	HMDB
N-Carbamoylaspartic acid	HMDB
NCD	HMDB
Carbamyl-DL-aspartate	HMDB
Ureidosuccinic acid, (D)-isomer	HMDB
Ureidosuccinic acid, maganeese (+2), (1:1) salt	HMDB
Ureidosuccinic acid, zinc (1:1) salt, (L)-isomer	HMDB
N-Carbamoyl-D-aspartic acid	HMDB
Ureidosuccinic acid, (L)-isomer	HMDB
Ureidosuccinic acid, cobalt (+2), (1:1) salt,(L)-isomer	HMDB

Chemical Formula

C₅H₈N₂O₅

Average Molecular Weight

176.1274

Monoisotopic Molecular Weight

176.043321376

IUPAC Name

(2S)-2-(carbamoylamino)butanedioic acid

Traditional Name

carbamylaspartic acid

CAS Registry Number

13184-27-5

SMILES

NC(=O)N[C@@H](CC(O)=O)C(O)=O

InChI Identifier

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

InChI Key

HLKXYZVTANABHZ-REOHCLBHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Aspartic acid and derivatives

Alternative Parents

Substituents

Aspartic acid or derivatives
Dicarboxylic acid or derivatives
Fatty acid
Isourea
Carboximidamide
Carboxylic acid
Carboximidic acid derivative
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organonitrogen compound
Imine
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

L-aspartic acid derivative (CHEBI:15859 )
N-carbamoyl-L-amino acid (CHEBI:15859 )
N-carbamoylaspartic acid (CHEBI:15859 )

Ontology

Physiological effect

Adverse health effect

Genetic disorder

Inborn errors of metabolism

Canavan disease (PMID: 3818951 , PMID: 11307586 , PMID: 832430 , +51

Source	Link
Pubmed	PMID: 3818951
Pubmed	PMID: 11307586
Pubmed	PMID: 832430
Pubmed	PMID: 11887176
Pubmed	PMID: 16139832
Pubmed	PMID: 6656991
Pubmed	PMID: 12847698
Pubmed	PMID: 22626821
Pubmed	PMID: 15965771
Pubmed	PMID: 23249873
Pubmed	PMID: 16139832
Pubmed	PMID: 24023812
Pubmed	PMID: 6268573
Pubmed	PMID: 19081307
Pubmed	PMID: 7296840
Pubmed	PMID: 15651030
Pubmed	PMID: 10102904
Pubmed	PMID: 12675874
Pubmed	PMID: 26010610
Pubmed	PMID: 32966057
Pubmed	PMID: 28278231
Pubmed	PMID: 21505807
Pubmed	PMID: 21359215
Pubmed	PMID: 26537508
Pubmed	PMID: 24027187
Pubmed	PMID: 9554495
Pubmed	PMID: 7877593
Pubmed	PMID: 7449082
Pubmed	PMID: 20151198
Pubmed	PMID: 15116424
Pubmed	PMID: 9129323
Pubmed	PMID: 16324927
Pubmed	PMID: 19678709
Pubmed	PMID: 9663253
Pubmed	PMID: 9607216
Pubmed	PMID: 8595732
Pubmed	PMID: 28157703
Pubmed	PMID: 15640471
Pubmed	PMID: 19248870
Pubmed	PMID: 16755268
Pubmed	PMID: 16522902
Pubmed	PMID: 23823132
Pubmed	PMID: 15558695
Pubmed	PMID: 30817767
Pubmed	PMID: 11936689
Pubmed	PMID: 24909877
Pubmed	PMID: 31506554
Pubmed	PMID: 9816152
Pubmed	PMID: 3354621
Pubmed	PMID: 3354621
Pubmed	PMID: 8087979
Pubmed	PMID: 2512436
Pubmed	PMID: 27012787
Pubmed	PMID: 7067131

)

Dihydropyrimidinase deficiency (PMID: 17383919 )

Disposition

Biological location

Cellular substructure

Cytoplasm

Excreta

Feces

Non-excretory biofluid

Saliva

Organ

Prostate

Green lentil

Other pulses

Peas

Lentils

Lentils

Onion-family vegetables

Herb and spice mixtures

Curry powder

Cereals and cereal products

Cereals

Cereal products

Doughs

Sourdough

Leavened breads

Flat breads

Other breads

Potato bread

Sweet breads

Raisin bread

Teas

Herbal tea

Herbal teas

Taco shell
Tostada shell

Nuts

Cocoa and cocoa products

Cocoa

Cocoa bean

Horse

Lagomorphs

Ovis

Sheep (Mutton, Lamb)

Caprae

Domestic goat

Coffee and coffee products

Coffee

Milk and milk products

Unfermented milks

Milk (Cow)

Soy

Soy products

Soy bean

Baking goods

Wrappers

Wonton wrapper

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	174 - 175 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.7 mg/mL	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	21.3 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.7	ChemAxon
logS	-0.92	ALOGPS
pKa (Strongest Acidic)	3.33	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	34.65 m³·mol⁻¹	ChemAxon
Polarizability	14.72 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	141.603	31661259
DarkChem	[M-H]-	132.977	31661259
AllCCS	[M+H]+	139.67	32859911
AllCCS	[M-H]-	131.162	32859911
DeepCCS	[M+H]+	131.897	30932474
DeepCCS	[M-H]-	129.09	30932474
DeepCCS	[M-2H]-	165.467	30932474
DeepCCS	[M+Na]+	140.931	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ureidosuccinic acid	NC(=O)N[C@@H](CC(O)=O)C(O)=O	2747.1	Standard polar	33892256
Ureidosuccinic acid	NC(=O)N[C@@H](CC(O)=O)C(O)=O	1557.2	Standard non polar	33892256
Ureidosuccinic acid	NC(=O)N[C@@H](CC(O)=O)C(O)=O	2100.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ureidosuccinic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(N)=O)C(=O)O	1771.3	Semi standard non polar	33892256
Ureidosuccinic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(N)=O	1718.2	Semi standard non polar	33892256
Ureidosuccinic acid,1TMS,isomer #3	C[Si](C)(C)NC(=O)N[C@@H](CC(=O)O)C(=O)O	1830.2	Semi standard non polar	33892256
Ureidosuccinic acid,1TMS,isomer #4	C[Si](C)(C)N(C(N)=O)[C@@H](CC(=O)O)C(=O)O	1807.8	Semi standard non polar	33892256
Ureidosuccinic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(N)=O)C(=O)O[Si](C)(C)C	1848.9	Semi standard non polar	33892256
Ureidosuccinic acid,2TMS,isomer #2	C[Si](C)(C)NC(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	1902.5	Semi standard non polar	33892256
Ureidosuccinic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(N)=O)[Si](C)(C)C	1796.3	Semi standard non polar	33892256
Ureidosuccinic acid,2TMS,isomer #4	C[Si](C)(C)NC(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	1875.1	Semi standard non polar	33892256
Ureidosuccinic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(N)=O)[Si](C)(C)C	1776.7	Semi standard non polar	33892256
Ureidosuccinic acid,2TMS,isomer #6	C[Si](C)(C)N(C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	1941.3	Semi standard non polar	33892256
Ureidosuccinic acid,2TMS,isomer #7	C[Si](C)(C)NC(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	1878.7	Semi standard non polar	33892256
Ureidosuccinic acid,3TMS,isomer #1	C[Si](C)(C)NC(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1955.4	Semi standard non polar	33892256
Ureidosuccinic acid,3TMS,isomer #1	C[Si](C)(C)NC(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1747.6	Standard non polar	33892256
Ureidosuccinic acid,3TMS,isomer #1	C[Si](C)(C)NC(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2608.7	Standard polar	33892256
Ureidosuccinic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C	1793.6	Semi standard non polar	33892256
Ureidosuccinic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C	1764.7	Standard non polar	33892256
Ureidosuccinic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C	2820.2	Standard polar	33892256
Ureidosuccinic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@H](NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1963.8	Semi standard non polar	33892256
Ureidosuccinic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@H](NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1872.7	Standard non polar	33892256
Ureidosuccinic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@H](NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2670.5	Standard polar	33892256
Ureidosuccinic acid,3TMS,isomer #4	C[Si](C)(C)NC(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1857.9	Semi standard non polar	33892256
Ureidosuccinic acid,3TMS,isomer #4	C[Si](C)(C)NC(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1866.7	Standard non polar	33892256
Ureidosuccinic acid,3TMS,isomer #4	C[Si](C)(C)NC(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2516.2	Standard polar	33892256
Ureidosuccinic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C	1928.9	Semi standard non polar	33892256
Ureidosuccinic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C	1848.1	Standard non polar	33892256
Ureidosuccinic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C	2536.6	Standard polar	33892256
Ureidosuccinic acid,3TMS,isomer #6	C[Si](C)(C)NC(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1880.2	Semi standard non polar	33892256
Ureidosuccinic acid,3TMS,isomer #6	C[Si](C)(C)NC(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1850.1	Standard non polar	33892256
Ureidosuccinic acid,3TMS,isomer #6	C[Si](C)(C)NC(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2448.5	Standard polar	33892256
Ureidosuccinic acid,3TMS,isomer #7	C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(=O)O)C(=O)O	1974.3	Semi standard non polar	33892256
Ureidosuccinic acid,3TMS,isomer #7	C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(=O)O)C(=O)O	1982.1	Standard non polar	33892256
Ureidosuccinic acid,3TMS,isomer #7	C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(=O)O)C(=O)O	2474.0	Standard polar	33892256
Ureidosuccinic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1983.5	Semi standard non polar	33892256
Ureidosuccinic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1869.0	Standard non polar	33892256
Ureidosuccinic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2332.8	Standard polar	33892256
Ureidosuccinic acid,4TMS,isomer #2	C[Si](C)(C)NC(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1931.1	Semi standard non polar	33892256
Ureidosuccinic acid,4TMS,isomer #2	C[Si](C)(C)NC(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1851.7	Standard non polar	33892256
Ureidosuccinic acid,4TMS,isomer #2	C[Si](C)(C)NC(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2240.3	Standard polar	33892256
Ureidosuccinic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1959.3	Semi standard non polar	33892256
Ureidosuccinic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2020.1	Standard non polar	33892256
Ureidosuccinic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2248.0	Standard polar	33892256
Ureidosuccinic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1969.4	Semi standard non polar	33892256
Ureidosuccinic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1992.6	Standard non polar	33892256
Ureidosuccinic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2173.3	Standard polar	33892256
Ureidosuccinic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2014.9	Semi standard non polar	33892256
Ureidosuccinic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2021.7	Standard non polar	33892256
Ureidosuccinic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2029.1	Standard polar	33892256
Ureidosuccinic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(N)=O)C(=O)O	2060.7	Semi standard non polar	33892256
Ureidosuccinic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(N)=O	2005.8	Semi standard non polar	33892256
Ureidosuccinic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)N[C@@H](CC(=O)O)C(=O)O	2094.9	Semi standard non polar	33892256
Ureidosuccinic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=O)[C@@H](CC(=O)O)C(=O)O	2075.8	Semi standard non polar	33892256
Ureidosuccinic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2318.0	Semi standard non polar	33892256
Ureidosuccinic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2411.0	Semi standard non polar	33892256
Ureidosuccinic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(N)=O)[Si](C)(C)C(C)(C)C	2319.7	Semi standard non polar	33892256
Ureidosuccinic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2344.6	Semi standard non polar	33892256
Ureidosuccinic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(N)=O)[Si](C)(C)C(C)(C)C	2266.7	Semi standard non polar	33892256
Ureidosuccinic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2363.8	Semi standard non polar	33892256
Ureidosuccinic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2322.2	Semi standard non polar	33892256
Ureidosuccinic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2567.5	Semi standard non polar	33892256
Ureidosuccinic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2304.1	Standard non polar	33892256
Ureidosuccinic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2724.9	Standard polar	33892256
Ureidosuccinic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C	2461.9	Semi standard non polar	33892256
Ureidosuccinic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C	2344.5	Standard non polar	33892256
Ureidosuccinic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C	2934.5	Standard polar	33892256
Ureidosuccinic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2593.7	Semi standard non polar	33892256
Ureidosuccinic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2433.0	Standard non polar	33892256
Ureidosuccinic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2759.7	Standard polar	33892256
Ureidosuccinic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2552.3	Semi standard non polar	33892256
Ureidosuccinic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2380.8	Standard non polar	33892256
Ureidosuccinic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2700.2	Standard polar	33892256
Ureidosuccinic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2565.0	Semi standard non polar	33892256
Ureidosuccinic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2415.7	Standard non polar	33892256
Ureidosuccinic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2685.2	Standard polar	33892256
Ureidosuccinic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2539.6	Semi standard non polar	33892256
Ureidosuccinic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2366.5	Standard non polar	33892256
Ureidosuccinic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2664.1	Standard polar	33892256
Ureidosuccinic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)O)C(=O)O	2577.2	Semi standard non polar	33892256
Ureidosuccinic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)O)C(=O)O	2458.2	Standard non polar	33892256
Ureidosuccinic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)O)C(=O)O	2652.3	Standard polar	33892256
Ureidosuccinic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2782.0	Semi standard non polar	33892256
Ureidosuccinic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2605.2	Standard non polar	33892256
Ureidosuccinic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2655.5	Standard polar	33892256
Ureidosuccinic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2737.5	Semi standard non polar	33892256
Ureidosuccinic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2557.7	Standard non polar	33892256
Ureidosuccinic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2646.5	Standard polar	33892256
Ureidosuccinic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2817.5	Semi standard non polar	33892256
Ureidosuccinic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2684.2	Standard non polar	33892256
Ureidosuccinic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2624.1	Standard polar	33892256
Ureidosuccinic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2812.1	Semi standard non polar	33892256
Ureidosuccinic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2668.6	Standard non polar	33892256
Ureidosuccinic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2579.4	Standard polar	33892256
Ureidosuccinic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3026.6	Semi standard non polar	33892256
Ureidosuccinic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2882.5	Standard non polar	33892256
Ureidosuccinic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2593.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Ureidosuccinic acid GC-MS (4 TMS)	splash10-0f89-3940000000-f6b458a8d8c1bb66550a	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ureidosuccinic acid GC-MS (3 TMS)	splash10-03di-1910000000-8a8dd39c35aa7c99f81a	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ureidosuccinic acid EI-B (Non-derivatized)	splash10-03di-0920000000-cdbae9a5c80fb0023f8e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ureidosuccinic acid GC-MS (Non-derivatized)	splash10-0f89-3940000000-f6b458a8d8c1bb66550a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ureidosuccinic acid GC-MS (Non-derivatized)	splash10-03di-1910000000-8a8dd39c35aa7c99f81a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ureidosuccinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0016-9600000000-c3f9041273a7b07c96ad	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ureidosuccinic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00di-9661000000-59d277eae56bc52aa7fa	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ureidosuccinic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ureidosuccinic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ureidosuccinic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ureidosuccinic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ureidosuccinic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ureidosuccinic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ureidosuccinic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ureidosuccinic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ureidosuccinic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ureidosuccinic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ureidosuccinic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ureidosuccinic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ureidosuccinic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ureidosuccinic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ureidosuccinic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ureidosuccinic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ureidosuccinic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ureidosuccinic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ureidosuccinic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-001i-2900000000-8579bc85efea27463b1a	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ureidosuccinic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-00di-9000000000-bfd715a5dec069d32aea	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ureidosuccinic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-00di-9000000000-17769f0943f627a57c64	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ureidosuccinic acid LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOF	splash10-0059-0900000000-d1e136c596eda61fdad6	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ureidosuccinic acid LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOF	splash10-001i-1900000000-d9c4b6edb79ec7db500c	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ureidosuccinic acid LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOF	splash10-000i-9500000000-8a0f02bbd32fdd0af067	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ureidosuccinic acid LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOF	splash10-000i-9100000000-c1e7be64cc9ef25c1291	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ureidosuccinic acid LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative-QTOF	splash10-0006-9000000000-d90115a5ff29ff776135	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ureidosuccinic acid LC-ESI-QQ , negative-QTOF	splash10-0059-0900000000-d1e136c596eda61fdad6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ureidosuccinic acid LC-ESI-QQ , negative-QTOF	splash10-001i-1900000000-d9c4b6edb79ec7db500c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ureidosuccinic acid LC-ESI-QQ , negative-QTOF	splash10-000i-9500000000-ec02387ba0107a9f05cb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ureidosuccinic acid LC-ESI-QQ , negative-QTOF	splash10-000i-9100000000-c1e7be64cc9ef25c1291	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ureidosuccinic acid LC-ESI-QQ , negative-QTOF	splash10-0006-9000000000-d90115a5ff29ff776135	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ureidosuccinic acid 10V, Negative-QTOF	splash10-001r-3900000000-6d42697f12c0ea7cb5ca	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ureidosuccinic acid 20V, Negative-QTOF	splash10-000i-9600000000-29b7d3e00a4f3a870861	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ureidosuccinic acid 40V, Negative-QTOF	splash10-004r-9300000000-e33705943fe244cfa023	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ureidosuccinic acid 30V, Negative-QTOF	splash10-000i-9400000000-89114ed1862c7416a016	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ureidosuccinic acid 10V, Positive-QTOF	splash10-057i-1900000000-e642a1d611b0cd263a5b	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ureidosuccinic acid 20V, Positive-QTOF	splash10-0310-8900000000-0ed6a7e85a30fafb07b2	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ureidosuccinic acid 40V, Positive-QTOF	splash10-000l-9100000000-48fee59912455e39938a	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ureidosuccinic acid 10V, Negative-QTOF	splash10-001l-6900000000-9bae4efc52500be1a047	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ureidosuccinic acid 20V, Negative-QTOF	splash10-001c-9400000000-0fc35cb79f71cc7fbdf1	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ureidosuccinic acid 40V, Negative-QTOF	splash10-0006-9000000000-27e270ecc918b43d4a41	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ureidosuccinic acid 10V, Negative-QTOF	splash10-02a9-7900000000-58b14b371a249024f2f7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ureidosuccinic acid 20V, Negative-QTOF	splash10-000i-9300000000-1c5b264ddc49bbfb87f1	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Quadrupole Ion Trap, ESI+, Adduct: [M+H]+)	2022-02-11	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Quadrupole Ion Trap, ESI-, Adduct: [M-H]-)	2022-02-11	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Quadrupole Ion Trap, ESI+, Adduct: [M+Na]+)	2022-02-11	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Feces
Prostate Tissue
Saliva

Tissue Locations

Prostate

Pathways

Name	SMPDB/PathBank	KEGG
Pyrimidine metabolism	Not Available
Aspartate Metabolism
Canavan Disease		Not Available
Hypoacetylaspartia		Not Available
Beta Ureidopropionase Deficiency		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Prostate Tissue	Detected and Quantified	0.5 (0.0-1.0) umol/g tissue	Adult (>18 years old)	Both	Prostate Cancer	19212411	details

Associated Disorders and Diseases

Disease References

Prostate cancer

Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]

Associated OMIM IDs

176807 (Prostate cancer)

External Links

DrugBank ID

DB04252

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

CARBAMYUL-L-ASPARTATE

BiGG ID

34984

Wikipedia Link

Carbamoyl_aspartic_acid

METLIN ID

5791

PubChem Compound

93072

PDB ID

Not Available

ChEBI ID

15859

Food Biomarker Ontology

Not Available

VMH ID

CBASP

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
Ohdoi C, Nyhan WL, Kuhara T: Chemical diagnosis of Lesch-Nyhan syndrome using gas chromatography-mass spectrometry detection. J Chromatogr B Analyt Technol Biomed Life Sci. 2003 Jul 15;792(1):123-30. [PubMed:12829005 ]
van Kuilenburg AB, van Lenthe H, Loffler M, van Gennip AH: Analysis of pyrimidine synthesis "de novo" intermediates in urine and dried urine filter- paper strips with HPLC-electrospray tandem mass spectrometry. Clin Chem. 2004 Nov;50(11):2117-24. Epub 2004 Sep 16. [PubMed:15375016 ]
Shen C, Sun Z, Chen D, Su X, Jiang J, Li G, Lin B, Yan J: Developing urinary metabolomic signatures as early bladder cancer diagnostic markers. OMICS. 2015 Jan;19(1):1-11. doi: 10.1089/omi.2014.0116. [PubMed:25562196 ]

Enzymes

Enzyme Details

1. Aspartate--tRNA ligase, cytoplasmic

General function:: Involved in nucleotide binding
Specific function:: Catalyzes the specific attachment of an amino acid to its cognate tRNA in a 2 step reaction: the amino acid (AA) is first activated by ATP to form AA-AMP and then transferred to the acceptor end of the tRNA.
Gene Name:: DARS
Uniprot ID:: P14868
Molecular weight:: 57135.8

Enzyme Details

2. Glutamate decarboxylase 1

General function:: Involved in carboxy-lyase activity
Specific function:: Catalyzes the production of GABA.
Gene Name:: GAD1
Uniprot ID:: Q99259
Molecular weight:: 66896.065

Enzyme Details

3. CAD protein

General function:: Involved in hydrolase activity
Specific function:: This protein is a "fusion" protein encoding four enzymatic activities of the pyrimidine pathway (GATase, CPSase, ATCase and DHOase).
Gene Name:: CAD
Uniprot ID:: P27708
Molecular weight:: 242981.73

Reactions

Carbamoyl phosphate + L-Aspartic acid → Phosphate + Ureidosuccinic acid	details
L-Dihydroorotic acid + Water → Ureidosuccinic acid	details

Showing metabocard for Ureidosuccinic acid (HMDB0000828)

MOL for HMDB0000828 (Ureidosuccinic acid)

3D MOL for HMDB0000828 (Ureidosuccinic acid)

3D SDF for HMDB0000828 (Ureidosuccinic acid)

3D-SDF for HMDB0000828 (Ureidosuccinic acid)

PDB for HMDB0000828 (Ureidosuccinic acid)

3D PDB for HMDB0000828 (Ureidosuccinic acid)

SMILES for HMDB0000828 (Ureidosuccinic acid)

INCHI for HMDB0000828 (Ureidosuccinic acid)

Structure for HMDB0000828 (Ureidosuccinic acid)

3D Structure for HMDB0000828 (Ureidosuccinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

Reactions