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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:12 UTC

Update Date

2023-02-21 17:18:43 UTC

HMDB ID

HMDB0029402

Secondary Accession Numbers

HMDB29402

Metabolite Identification

Common Name

L-2-Amino-3-(oxalylamino)propanoic acid

Description

L-2-Amino-3-(oxalylamino)propanoic acid, also known as beta-N-oxalylaminoalanine or dencichin, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). L-2-Amino-3-(oxalylamino)propanoic acid has been detected, but not quantified in, several different foods, such as green tea, red tea, herbal tea, black tea, and grass peas (Lathyrus sativus). This could make L-2-amino-3-(oxalylamino)propanoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on L-2-Amino-3-(oxalylamino)propanoic acid.

Structure

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

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       4.066  -2.346   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.659  -1.564   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.407  -2.346   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.659  -1.564   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.659  -0.001   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.066   0.781   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       4.066   0.781   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.659  -0.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.407   0.781   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.001   0.156   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.407   0.781   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.407   2.346   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6   11                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    2    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    5   10   12                                                  
CONECT   12   11                                                            
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
L-2-Amino-3-(oxalylamino)propanoate	Generator
(2-Amino-2-carboxymethyl)-L-oxamic acid	MeSH
2-Oxalylamino-3-aminopropionic acid	MeSH
3-Amino-N-(carboxycarbonyl)-DL-alanine	MeSH
3-Amino-N-(carboxycarbonyl)alanine	MeSH
3-Oxalylamino-2-aminopropionic acid	MeSH
L-BOAA	MeSH
ODAP	MeSH
beta-N-Oxalylamino-L-alanine	MeSH
beta-N-Oxalylaminoalanine	MeSH
beta-N-Oxalylaminoalanine, (L)-isomer	MeSH
Carboxycarbonyl-aminoalanine	MeSH
Dencichin	MeSH
Dencichine	MeSH
Lathyrus neurotoxin	MeSH
Oxalylaminoalanine	MeSH
Oxalyldiaminopropionic acid	MeSH
Oxalyldiaminopropionic acid, (L-ala)-isomer	MeSH
L-alpha-amino-beta-Oxalylaminopropionic acid	HMDB
L-alpha-amino-gamma-Oxalylaminopropionic acid	HMDB
N3-Oxalyl-L-2,3-diaminopropanoate	HMDB
2-Amino-3-(carboxyformamido)propanoate	Generator

Chemical Formula

C₅H₈N₂O₅

Average Molecular Weight

176.1274

Monoisotopic Molecular Weight

176.043321376

IUPAC Name

2-amino-3-(carboxyformamido)propanoic acid

Traditional Name

2-amino-3-(carboxyformamido)propanoic acid

CAS Registry Number

5302-45-4

SMILES

NC(CNC(=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)

InChI Key

NEEQFPMRODQIKX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Dicarboxylic acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Carboxylic acid
Hydrocarbon derivative
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Amine
Organic oxide
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029402)
Cytoplasm (HMDB: HMDB0029402)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029402)

Source

Endogenous

Endogenous (HMDB: HMDB0029402)

Plant

Plant (HMDB: HMDB0029402)
Fabaceae (HMDB: HMDB0029402)

Exogenous

Food

Food (HMDB: HMDB0029402)

Tea

Pulse

Pea

Grass pea (FooDB: FOOD00096)

Exogenous (HMDB: HMDB0029402)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	206 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	14.3 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-4.4	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	1.54	ChemAxon
pKa (Strongest Basic)	8.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	34.94 m³·mol⁻¹	ChemAxon
Polarizability	14.82 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]+	139.252	31661259
DarkChem	[M-H]-	133.097	31661259
DeepCCS	[M+H]+	132.465	30932474
DeepCCS	[M-H]-	128.635	30932474
DeepCCS	[M-2H]-	165.991	30932474
DeepCCS	[M+Na]+	141.417	30932474
AllCCS	[M+H]+	138.0	32859911
AllCCS	[M+H-H2O]+	134.2	32859911
AllCCS	[M+NH4]+	141.5	32859911
AllCCS	[M+Na]+	142.5	32859911
AllCCS	[M-H]-	131.3	32859911
AllCCS	[M+Na-2H]-	132.7	32859911
AllCCS	[M+HCOO]-	134.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-2-Amino-3-(oxalylamino)propanoic acid	NC(CNC(=O)C(O)=O)C(O)=O	2326.9	Standard polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid	NC(CNC(=O)C(O)=O)C(O)=O	1651.7	Standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid	NC(CNC(=O)C(O)=O)C(O)=O	2044.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-2-Amino-3-(oxalylamino)propanoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)NCC(N)C(=O)O	1747.6	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CNC(=O)C(=O)O	1804.1	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,1TMS,isomer #3	C[Si](C)(C)NC(CNC(=O)C(=O)O)C(=O)O	1851.9	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,1TMS,isomer #4	C[Si](C)(C)N(CC(N)C(=O)O)C(=O)C(=O)O	1818.8	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)NCC(N)C(=O)O[Si](C)(C)C	1802.7	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TMS,isomer #2	C[Si](C)(C)NC(CNC(=O)C(=O)O[Si](C)(C)C)C(=O)O	1871.6	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(=O)N(CC(N)C(=O)O)[Si](C)(C)C	1831.2	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TMS,isomer #4	C[Si](C)(C)NC(CNC(=O)C(=O)O)C(=O)O[Si](C)(C)C	1897.9	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CN(C(=O)C(=O)O)[Si](C)(C)C	1818.4	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TMS,isomer #6	C[Si](C)(C)N(C(CNC(=O)C(=O)O)C(=O)O)[Si](C)(C)C	2050.7	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TMS,isomer #7	C[Si](C)(C)NC(CN(C(=O)C(=O)O)[Si](C)(C)C)C(=O)O	1913.1	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(CNC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1901.7	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(CNC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1843.9	Standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(=O)N(CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1855.0	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(=O)N(CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1859.3	Standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(=O)NCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2027.6	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(=O)NCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1936.1	Standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #4	C[Si](C)(C)NC(CN(C(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	1943.3	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #4	C[Si](C)(C)NC(CN(C(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	1881.2	Standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CNC(=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2049.3	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CNC(=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1886.2	Standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #6	C[Si](C)(C)NC(CN(C(=O)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1926.8	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #6	C[Si](C)(C)NC(CN(C(=O)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1908.9	Standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #7	C[Si](C)(C)N(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(=O)O	2045.6	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TMS,isomer #7	C[Si](C)(C)N(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(=O)O	1992.4	Standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)NCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2039.4	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)NCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1961.0	Standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TMS,isomer #2	C[Si](C)(C)NC(CN(C(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1946.6	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TMS,isomer #2	C[Si](C)(C)NC(CN(C(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1923.6	Standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(=O)N(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2048.1	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(=O)N(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2025.9	Standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CN(C(=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2034.8	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CN(C(=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2006.0	Standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)N(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2075.9	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)N(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2033.3	Standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=O)NCC(N)C(=O)O	2010.9	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CNC(=O)C(=O)O	2084.3	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CNC(=O)C(=O)O)C(=O)O	2116.4	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(N)C(=O)O)C(=O)C(=O)O	2057.3	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=O)NCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2300.2	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CNC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2339.1	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(CC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2300.5	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CNC(=O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2408.3	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CN(C(=O)C(=O)O)[Si](C)(C)C(C)(C)C	2317.1	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(CNC(=O)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2493.7	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CN(C(=O)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	2393.2	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CNC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2568.3	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CNC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2434.3	Standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2479.5	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2479.2	Standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(=O)NCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2680.2	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(=O)NCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2507.2	Standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CN(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2590.7	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CN(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2478.1	Standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CNC(=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2744.6	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CNC(=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2494.8	Standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CN(C(=O)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2606.5	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CN(C(=O)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2487.4	Standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C(=O)O	2681.1	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C(=O)O	2532.8	Standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=O)NCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2898.0	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=O)NCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2707.0	Standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CN(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2753.7	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CN(C(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2688.0	Standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2881.0	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2741.2	Standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CN(C(=O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2912.0	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CN(C(=O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2757.7	Standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3084.3	Semi standard non polar	33892256
L-2-Amino-3-(oxalylamino)propanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=O)N(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2946.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-5ee6b69b3de96fb05c99	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00dl-9330000000-7634a3adc0036bdf3fa9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid 10V, Positive-QTOF	splash10-0fc0-2900000000-f7312eb1b6da1942e596	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid 20V, Positive-QTOF	splash10-0ue9-5900000000-b29c89e62e0afd8cdf25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid 40V, Positive-QTOF	splash10-0006-9100000000-30d775f27a29d1990e03	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid 10V, Negative-QTOF	splash10-004i-1900000000-f03a85af04444688d93d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid 20V, Negative-QTOF	splash10-004r-5900000000-cae383072bc911f98d9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid 40V, Negative-QTOF	splash10-000f-9100000000-4c2e7f165c5a7a6082f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid 10V, Positive-QTOF	splash10-0a6r-2900000000-4224e0bf85006a8580b4	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid 20V, Positive-QTOF	splash10-0a4r-9400000000-d43a128b9e20256200bd	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-a0d69d2ff82404533ec2	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid 10V, Negative-QTOF	splash10-003u-2900000000-df5ff0077044ab35a1f6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid 20V, Negative-QTOF	splash10-00dl-9200000000-b17fa337f863f5348df8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-Amino-3-(oxalylamino)propanoic acid 40V, Negative-QTOF	splash10-0006-9000000000-cdceafc53ae08094c8be	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2360

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for L-2-Amino-3-(oxalylamino)propanoic acid (HMDB0029402)

MOL for HMDB0029402 (L-2-Amino-3-(oxalylamino)propanoic acid)

3D MOL for HMDB0029402 (L-2-Amino-3-(oxalylamino)propanoic acid)

3D SDF for HMDB0029402 (L-2-Amino-3-(oxalylamino)propanoic acid)

3D-SDF for HMDB0029402 (L-2-Amino-3-(oxalylamino)propanoic acid)

PDB for HMDB0029402 (L-2-Amino-3-(oxalylamino)propanoic acid)

3D PDB for HMDB0029402 (L-2-Amino-3-(oxalylamino)propanoic acid)

SMILES for HMDB0029402 (L-2-Amino-3-(oxalylamino)propanoic acid)

INCHI for HMDB0029402 (L-2-Amino-3-(oxalylamino)propanoic acid)

Structure for HMDB0029402 (L-2-Amino-3-(oxalylamino)propanoic acid)

3D Structure for HMDB0029402 (L-2-Amino-3-(oxalylamino)propanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra