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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-01-29 12:43:59 UTC

Update Date

2023-02-21 17:17:29 UTC

HMDB ID

HMDB0011602

Secondary Accession Numbers

HMDB11602

Metabolite Identification

Common Name

3-Oxoalanine

Description

3-Oxoalanine, also known as C-formylglycine or fgly, 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). 3-Oxoalanine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3-oxoalanine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Oxoalanine.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
alpha-Formylglycine	ChEBI
C(alpha)-Formylglycine	ChEBI
C-Formylglycine	ChEBI
FGly	ChEBI
a-Formylglycine	Generator
Α-formylglycine	Generator
C(a)-Formylglycine	Generator
C(Α)-formylglycine	Generator
2-amino-3-oxo-Propanoate	HMDB
2-amino-3-oxo-Propanoic acid	HMDB
2-Formylglycine	HMDB
3-oxo-(9CI)-alanine	HMDB
amino-(8CI)malonaldehydic acid	HMDB
L-alpha-Formylglycine	MeSH, HMDB
2-amino-3-Oxopropanoic acid	MeSH, HMDB
3-oxo-L-Alanine	MeSH, HMDB

Chemical Formula

C₃H₅NO₃

Average Molecular Weight

103.0767

Monoisotopic Molecular Weight

103.026943031

IUPAC Name

2-amino-3-oxopropanoic acid

Traditional Name

α-formylglycine

CAS Registry Number

5735-66-0

SMILES

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

InChI Identifier

InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)

InChI Key

XMTCKNXTTXDPJX-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
1,3-dicarbonyl compound
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Aldehyde
Hydrocarbon derivative
Organic oxide
Primary amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Amine
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

non-proteinogenic alpha-amino acid (CHEBI:17740 )
alanine derivative (CHEBI:17740 )

Ontology

Not Available

Endogenous (HMDB: HMDB0011602)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	242 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-3.6	ChemAxon
logS	0.37	ALOGPS
pKa (Strongest Acidic)	1.66	ChemAxon
pKa (Strongest Basic)	7.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.39 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	21.06 m³·mol⁻¹	ChemAxon
Polarizability	8.59 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]+	120.012	31661259
DarkChem	[M-H]-	112.797	31661259
DeepCCS	[M+H]+	126.223	30932474
DeepCCS	[M-H]-	123.425	30932474
DeepCCS	[M-2H]-	159.818	30932474
DeepCCS	[M+Na]+	134.378	30932474
AllCCS	[M+H]+	127.4	32859911
AllCCS	[M+H-H2O]+	123.1	32859911
AllCCS	[M+NH4]+	131.4	32859911
AllCCS	[M+Na]+	132.6	32859911
AllCCS	[M-H]-	119.4	32859911
AllCCS	[M+Na-2H]-	123.3	32859911
AllCCS	[M+HCOO]-	127.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Oxoalanine	NC(C=O)C(O)=O	1959.4	Standard polar	33892256
3-Oxoalanine	NC(C=O)C(O)=O	932.0	Standard non polar	33892256
3-Oxoalanine	NC(C=O)C(O)=O	1486.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Oxoalanine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)C=O	1122.2	Semi standard non polar	33892256
3-Oxoalanine,1TMS,isomer #2	C[Si](C)(C)OC=C(N)C(=O)O	1303.0	Semi standard non polar	33892256
3-Oxoalanine,1TMS,isomer #3	C[Si](C)(C)NC(C=O)C(=O)O	1184.1	Semi standard non polar	33892256
3-Oxoalanine,2TMS,isomer #1	C[Si](C)(C)OC=C(N)C(=O)O[Si](C)(C)C	1342.4	Semi standard non polar	33892256
3-Oxoalanine,2TMS,isomer #1	C[Si](C)(C)OC=C(N)C(=O)O[Si](C)(C)C	1277.3	Standard non polar	33892256
3-Oxoalanine,2TMS,isomer #1	C[Si](C)(C)OC=C(N)C(=O)O[Si](C)(C)C	1940.9	Standard polar	33892256
3-Oxoalanine,2TMS,isomer #2	C[Si](C)(C)NC(C=O)C(=O)O[Si](C)(C)C	1267.8	Semi standard non polar	33892256
3-Oxoalanine,2TMS,isomer #2	C[Si](C)(C)NC(C=O)C(=O)O[Si](C)(C)C	1211.0	Standard non polar	33892256
3-Oxoalanine,2TMS,isomer #2	C[Si](C)(C)NC(C=O)C(=O)O[Si](C)(C)C	1478.2	Standard polar	33892256
3-Oxoalanine,2TMS,isomer #3	C[Si](C)(C)NC(=CO[Si](C)(C)C)C(=O)O	1453.5	Semi standard non polar	33892256
3-Oxoalanine,2TMS,isomer #3	C[Si](C)(C)NC(=CO[Si](C)(C)C)C(=O)O	1379.9	Standard non polar	33892256
3-Oxoalanine,2TMS,isomer #3	C[Si](C)(C)NC(=CO[Si](C)(C)C)C(=O)O	1832.0	Standard polar	33892256
3-Oxoalanine,2TMS,isomer #4	C[Si](C)(C)N(C(C=O)C(=O)O)[Si](C)(C)C	1433.8	Semi standard non polar	33892256
3-Oxoalanine,2TMS,isomer #4	C[Si](C)(C)N(C(C=O)C(=O)O)[Si](C)(C)C	1296.2	Standard non polar	33892256
3-Oxoalanine,2TMS,isomer #4	C[Si](C)(C)N(C(C=O)C(=O)O)[Si](C)(C)C	1751.9	Standard polar	33892256
3-Oxoalanine,3TMS,isomer #1	C[Si](C)(C)NC(=CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	1497.8	Semi standard non polar	33892256
3-Oxoalanine,3TMS,isomer #1	C[Si](C)(C)NC(=CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	1401.4	Standard non polar	33892256
3-Oxoalanine,3TMS,isomer #1	C[Si](C)(C)NC(=CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	1675.2	Standard polar	33892256
3-Oxoalanine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(C=O)N([Si](C)(C)C)[Si](C)(C)C	1453.4	Semi standard non polar	33892256
3-Oxoalanine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(C=O)N([Si](C)(C)C)[Si](C)(C)C	1337.0	Standard non polar	33892256
3-Oxoalanine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(C=O)N([Si](C)(C)C)[Si](C)(C)C	1446.8	Standard polar	33892256
3-Oxoalanine,3TMS,isomer #3	C[Si](C)(C)OC=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1651.0	Semi standard non polar	33892256
3-Oxoalanine,3TMS,isomer #3	C[Si](C)(C)OC=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1485.2	Standard non polar	33892256
3-Oxoalanine,3TMS,isomer #3	C[Si](C)(C)OC=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1629.7	Standard polar	33892256
3-Oxoalanine,4TMS,isomer #1	C[Si](C)(C)OC=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1576.3	Semi standard non polar	33892256
3-Oxoalanine,4TMS,isomer #1	C[Si](C)(C)OC=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1516.6	Standard non polar	33892256
3-Oxoalanine,4TMS,isomer #1	C[Si](C)(C)OC=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1539.8	Standard polar	33892256
3-Oxoalanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)C=O	1345.2	Semi standard non polar	33892256
3-Oxoalanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(N)C(=O)O	1544.9	Semi standard non polar	33892256
3-Oxoalanine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(C=O)C(=O)O	1465.1	Semi standard non polar	33892256
3-Oxoalanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(N)C(=O)O[Si](C)(C)C(C)(C)C	1784.9	Semi standard non polar	33892256
3-Oxoalanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(N)C(=O)O[Si](C)(C)C(C)(C)C	1683.5	Standard non polar	33892256
3-Oxoalanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(N)C(=O)O[Si](C)(C)C(C)(C)C	2184.6	Standard polar	33892256
3-Oxoalanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(C=O)C(=O)O[Si](C)(C)C(C)(C)C	1708.7	Semi standard non polar	33892256
3-Oxoalanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(C=O)C(=O)O[Si](C)(C)C(C)(C)C	1654.7	Standard non polar	33892256
3-Oxoalanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(C=O)C(=O)O[Si](C)(C)C(C)(C)C	1741.4	Standard polar	33892256
3-Oxoalanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=CO[Si](C)(C)C(C)(C)C)C(=O)O	1962.5	Semi standard non polar	33892256
3-Oxoalanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=CO[Si](C)(C)C(C)(C)C)C(=O)O	1765.0	Standard non polar	33892256
3-Oxoalanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=CO[Si](C)(C)C(C)(C)C)C(=O)O	1989.5	Standard polar	33892256
3-Oxoalanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(C=O)C(=O)O)[Si](C)(C)C(C)(C)C	1850.9	Semi standard non polar	33892256
3-Oxoalanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(C=O)C(=O)O)[Si](C)(C)C(C)(C)C	1720.5	Standard non polar	33892256
3-Oxoalanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(C=O)C(=O)O)[Si](C)(C)C(C)(C)C	1879.8	Standard polar	33892256
3-Oxoalanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2114.7	Semi standard non polar	33892256
3-Oxoalanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	1952.1	Standard non polar	33892256
3-Oxoalanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2003.3	Standard polar	33892256
3-Oxoalanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(C=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2078.9	Semi standard non polar	33892256
3-Oxoalanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(C=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1990.3	Standard non polar	33892256
3-Oxoalanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(C=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1830.0	Standard polar	33892256
3-Oxoalanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2252.1	Semi standard non polar	33892256
3-Oxoalanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2043.8	Standard non polar	33892256
3-Oxoalanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1974.2	Standard polar	33892256
3-Oxoalanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(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	2399.2	Semi standard non polar	33892256
3-Oxoalanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(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	2207.5	Standard non polar	33892256
3-Oxoalanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(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	1999.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Oxoalanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9000000000-3badf1624e8be976ff3e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Oxoalanine GC-MS (1 TMS) - 70eV, Positive	splash10-0229-9700000000-0a6f6ff14f13aa8906a1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Oxoalanine 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 - 3-Oxoalanine 10V, Positive-QTOF	splash10-0k9i-9300000000-8deb05cddc33b63038e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoalanine 20V, Positive-QTOF	splash10-0a4i-9000000000-66dca4d068e28977f3c7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoalanine 40V, Positive-QTOF	splash10-054o-9000000000-55c95a149f0b96369557	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoalanine 10V, Negative-QTOF	splash10-0udi-5900000000-478630a15f5c327fcdfa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoalanine 20V, Negative-QTOF	splash10-0zgi-9500000000-3066713964a5e0f8569a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoalanine 40V, Negative-QTOF	splash10-0ab9-9000000000-4fa9f13f0177850fdeaf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoalanine 10V, Positive-QTOF	splash10-0a4i-9000000000-0f1ef0a1d167d92916de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoalanine 20V, Positive-QTOF	splash10-0a4i-9000000000-efef21144041e76984b1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoalanine 40V, Positive-QTOF	splash10-052f-9000000000-ab4bce6c79934227a9ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoalanine 10V, Negative-QTOF	splash10-0udi-2900000000-d042ac1f21f58860f67a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoalanine 20V, Negative-QTOF	splash10-05fr-9200000000-32cd289f148736c9e748	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxoalanine 40V, Negative-QTOF	splash10-052f-9000000000-c1f539d1d861381411fc	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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]-)	2023-02-03	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

Not Available

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

FDB028313

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

PDB ID

Not Available

ChEBI ID

17740

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

Lukatela G, Krauss N, Theis K, Selmer T, Gieselmann V, von Figura K, Saenger W: Crystal structure of human arylsulfatase A: the aldehyde function and the metal ion at the active site suggest a novel mechanism for sulfate ester hydrolysis. Biochemistry. 1998 Mar 17;37(11):3654-64. [PubMed:9521684 ]

Showing metabocard for 3-Oxoalanine (HMDB0011602)

MOL for HMDB0011602 (3-Oxoalanine)

3D MOL for HMDB0011602 (3-Oxoalanine)

3D SDF for HMDB0011602 (3-Oxoalanine)

3D-SDF for HMDB0011602 (3-Oxoalanine)

PDB for HMDB0011602 (3-Oxoalanine)

3D PDB for HMDB0011602 (3-Oxoalanine)

SMILES for HMDB0011602 (3-Oxoalanine)

INCHI for HMDB0011602 (3-Oxoalanine)

Structure for HMDB0011602 (3-Oxoalanine)

3D Structure for HMDB0011602 (3-Oxoalanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra