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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:08:01 UTC

Update Date

2023-02-21 17:24:10 UTC

HMDB ID

HMDB0034322

Secondary Accession Numbers

HMDB34322

Metabolite Identification

Common Name

L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid

Description

L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid 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-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid has been detected, but not quantified in, pulses. This could make L-alpha-amino-5-oxo-2(5H)-isoxazolepropanoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid.

Structure

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

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.608   3.620   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.608   6.700   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.060   6.700   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    8                                                       
CONECT    3    4    8                                                       
CONECT    4    3    6    7                                                  
CONECT    5    1    9   12                                                  
CONECT    6    4   10   11                                                  
CONECT    7    4                                                            
CONECT    8    2    3   12                                                  
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    6                                                            
CONECT   12    5    8                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-a-Amino-5-oxo-2(5H)-isoxazolepropanoate	Generator
L-a-Amino-5-oxo-2(5H)-isoxazolepropanoic acid	Generator
L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoate	Generator
L-Α-amino-5-oxo-2(5H)-isoxazolepropanoate	Generator
L-Α-amino-5-oxo-2(5H)-isoxazolepropanoic acid	Generator
(Isoxazolin-5-on-2-yl)alanine	HMDB
(S)-alpha-amino-5-oxo-2(5H)-Isoxazolepropanoic acid	HMDB
alpha-amino-5-oxo-(S)-2(5H)-Isoxazolepropanoic acid	HMDB
beta-(Isoxazolin-5-on-2-yl)alanine	HMDB
Bioya	HMDB
2-Amino-3-(5-oxo-2,5-dihydro-1,2-oxazol-2-yl)propanoate	Generator

Chemical Formula

C₆H₈N₂O₄

Average Molecular Weight

172.1387

Monoisotopic Molecular Weight

172.048406754

IUPAC Name

2-amino-3-(5-oxo-2,5-dihydro-1,2-oxazol-2-yl)propanoic acid

Traditional Name

2-amino-3-(5-oxo-1,2-oxazol-2-yl)propanoic acid

CAS Registry Number

59476-61-8

SMILES

NC(CN1OC(=O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C6H8N2O4/c7-4(6(10)11)3-8-2-1-5(9)12-8/h1-2,4H,3,7H2,(H,10,11)

InChI Key

BDHFFHBFJUZSBF-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
Azole
Isoxazole
Vinylogous amide
Heteroaromatic compound
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Primary aliphatic amine
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034322)
Cytoplasm (HMDB: HMDB0034322)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034322)

Source

Exogenous

Food

Food (HMDB: HMDB0034322)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Fabaceae (HMDB: HMDB0034322)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034322)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	203 - 205 °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	141 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-3.5	ChemAxon
logS	-0.09	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
pKa (Strongest Basic)	9.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.86 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	37.75 m³·mol⁻¹	ChemAxon
Polarizability	14.98 Å³	ChemAxon
Number of Rings	1	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]+	137.272	31661259
DarkChem	[M-H]-	131.605	31661259
DeepCCS	[M+H]+	131.112	30932474
DeepCCS	[M-H]-	127.282	30932474
DeepCCS	[M-2H]-	164.525	30932474
DeepCCS	[M+Na]+	140.016	30932474
AllCCS	[M+H]+	137.5	32859911
AllCCS	[M+H-H2O]+	133.3	32859911
AllCCS	[M+NH4]+	141.3	32859911
AllCCS	[M+Na]+	142.5	32859911
AllCCS	[M-H]-	133.3	32859911
AllCCS	[M+Na-2H]-	134.4	32859911
AllCCS	[M+HCOO]-	135.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid	NC(CN1OC(=O)C=C1)C(O)=O	2215.6	Standard polar	33892256
L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid	NC(CN1OC(=O)C=C1)C(O)=O	1329.5	Standard non polar	33892256
L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid	NC(CN1OC(=O)C=C1)C(O)=O	1881.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CN1C=CC(=O)O1	1741.2	Semi standard non polar	33892256
L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid,1TMS,isomer #2	C[Si](C)(C)NC(CN1C=CC(=O)O1)C(=O)O	1801.8	Semi standard non polar	33892256
L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid,2TMS,isomer #1	C[Si](C)(C)NC(CN1C=CC(=O)O1)C(=O)O[Si](C)(C)C	1824.7	Semi standard non polar	33892256
L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid,2TMS,isomer #1	C[Si](C)(C)NC(CN1C=CC(=O)O1)C(=O)O[Si](C)(C)C	1829.7	Standard non polar	33892256
L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid,2TMS,isomer #2	C[Si](C)(C)N(C(CN1C=CC(=O)O1)C(=O)O)[Si](C)(C)C	1946.9	Semi standard non polar	33892256
L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid,2TMS,isomer #2	C[Si](C)(C)N(C(CN1C=CC(=O)O1)C(=O)O)[Si](C)(C)C	1979.0	Standard non polar	33892256
L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CN1C=CC(=O)O1)N([Si](C)(C)C)[Si](C)(C)C	1989.2	Semi standard non polar	33892256
L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CN1C=CC(=O)O1)N([Si](C)(C)C)[Si](C)(C)C	1998.0	Standard non polar	33892256
L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CN1C=CC(=O)O1	2014.8	Semi standard non polar	33892256
L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CN1C=CC(=O)O1)C(=O)O	2081.7	Semi standard non polar	33892256
L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CN1C=CC(=O)O1)C(=O)O[Si](C)(C)C(C)(C)C	2263.1	Semi standard non polar	33892256
L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CN1C=CC(=O)O1)C(=O)O[Si](C)(C)C(C)(C)C	2233.9	Standard non polar	33892256
L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(CN1C=CC(=O)O1)C(=O)O)[Si](C)(C)C(C)(C)C	2419.0	Semi standard non polar	33892256
L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(CN1C=CC(=O)O1)C(=O)O)[Si](C)(C)C(C)(C)C	2371.2	Standard non polar	33892256
L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CN1C=CC(=O)O1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2646.0	Semi standard non polar	33892256
L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CN1C=CC(=O)O1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2573.7	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-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-004m-9200000000-5513c491639fd131e0b7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-004i-6900000000-67e195a8045698a9632d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic 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-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid 10V, Positive-QTOF	splash10-05i9-5900000000-d253d867c3df530e4cc4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid 20V, Positive-QTOF	splash10-004i-5900000000-7cfc03df0bf802b8cc80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid 40V, Positive-QTOF	splash10-0006-9000000000-8c243e70ff2bee09c12c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid 10V, Negative-QTOF	splash10-00di-1900000000-920b76f4619496a78b00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid 20V, Negative-QTOF	splash10-00fr-4900000000-f8844305a1d15c185afe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid 40V, Negative-QTOF	splash10-0ufu-9100000000-79105c6cf32bc8573dce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid 10V, Positive-QTOF	splash10-00di-0900000000-956072bdae9eef470521	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid 20V, Positive-QTOF	splash10-002r-9800000000-76481280d34253ae7c61	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid 40V, Positive-QTOF	splash10-052f-9000000000-e58766f51a4e0621ba34	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid 10V, Negative-QTOF	splash10-001i-9200000000-43c7b6f7d682ba2a4d2c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid 20V, Negative-QTOF	splash10-001l-9000000000-65a4e20889c4af07b1ce	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid 40V, Negative-QTOF	splash10-001i-9000000000-0d87c2b0f6eb6eea51f0	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	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

FDB012674

KNApSAcK ID

Not Available

Chemspider ID

156181

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

179423

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-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid (HMDB0034322)

MOL for HMDB0034322 (L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid)

3D MOL for HMDB0034322 (L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid)

3D SDF for HMDB0034322 (L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid)

3D-SDF for HMDB0034322 (L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid)

PDB for HMDB0034322 (L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid)

3D PDB for HMDB0034322 (L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid)

SMILES for HMDB0034322 (L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid)

INCHI for HMDB0034322 (L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid)

Structure for HMDB0034322 (L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid)

3D Structure for HMDB0034322 (L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra