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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:07 UTC

Update Date

2022-03-07 02:52:09 UTC

HMDB ID

HMDB0029389

Secondary Accession Numbers

HMDB29389

Metabolite Identification

Common Name

(+)-threo-2-Amino-3,4-dihydroxybutanoic acid

Description

(+)-threo-2-Amino-3,4-dihydroxybutanoic 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). Based on a literature review very few articles have been published on (+)-threo-2-Amino-3,4-dihydroxybutanoic acid.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(+)-Threo-2-amino-3,4-dihydroxybutanoate	Generator
(+)-Threo-form	HMDB
2-Amino-3,4-dihydroxybutanoic acid	HMDB

Chemical Formula

C₄H₉NO₄

Average Molecular Weight

135.1186

Monoisotopic Molecular Weight

135.053157781

IUPAC Name

2-amino-3,4-dihydroxybutanoic acid

Traditional Name

2-amino-3,4-dihydroxybutanoic acid

CAS Registry Number

21768-44-5

SMILES

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

InChI Identifier

InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)

InChI Key

JBNUARFQOCGDRK-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
Beta-hydroxy acid
Short-chain hydroxy acid
Hydroxy acid
Fatty acid
1,3-aminoalcohol
Amino acid
Secondary alcohol
1,2-diol
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organooxygen compound
Organonitrogen compound
Primary alcohol
Primary aliphatic amine
Primary amine
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a small molecule (CPD0-2189 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029389)
Cytoplasm (HMDB: HMDB0029389)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029389)

Source

Endogenous

Endogenous (HMDB: HMDB0029389)

Plant

Plant (HMDB: HMDB0029389)

Exogenous

Food

Food (HMDB: HMDB0029389)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0029389)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	214 - 215 °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	357 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-4.5	ChemAxon
logS	0.42	ALOGPS
pKa (Strongest Acidic)	1.92	ChemAxon
pKa (Strongest Basic)	8.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	103.78 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	28 m³·mol⁻¹	ChemAxon
Polarizability	12.01 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]+	127.638	31661259
DarkChem	[M-H]-	123.887	31661259
DeepCCS	[M+H]+	123.022	30932474
DeepCCS	[M-H]-	120.222	30932474
DeepCCS	[M-2H]-	156.758	30932474
DeepCCS	[M+Na]+	131.55	30932474
AllCCS	[M+H]+	132.4	32859911
AllCCS	[M+H-H2O]+	128.3	32859911
AllCCS	[M+NH4]+	136.2	32859911
AllCCS	[M+Na]+	137.3	32859911
AllCCS	[M-H]-	122.2	32859911
AllCCS	[M+Na-2H]-	124.9	32859911
AllCCS	[M+HCOO]-	127.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid	NC(C(O)CO)C(O)=O	2479.5	Standard polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid	NC(C(O)CO)C(O)=O	1330.9	Standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid	NC(C(O)CO)C(O)=O	1859.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,1TMS,isomer #1	C[Si](C)(C)OC(CO)C(N)C(=O)O	1456.8	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,1TMS,isomer #2	C[Si](C)(C)OCC(O)C(N)C(=O)O	1475.7	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)C(O)CO	1432.0	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,1TMS,isomer #4	C[Si](C)(C)NC(C(=O)O)C(O)CO	1500.1	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(N)C(=O)O	1515.2	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)C(CO)O[Si](C)(C)C	1472.2	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TMS,isomer #3	C[Si](C)(C)NC(C(=O)O)C(CO)O[Si](C)(C)C	1534.3	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TMS,isomer #4	C[Si](C)(C)OCC(O)C(N)C(=O)O[Si](C)(C)C	1497.9	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TMS,isomer #5	C[Si](C)(C)NC(C(=O)O)C(O)CO[Si](C)(C)C	1578.3	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TMS,isomer #6	C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O)CO	1529.2	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TMS,isomer #7	C[Si](C)(C)N(C(C(=O)O)C(O)CO)[Si](C)(C)C	1713.3	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(N)C(=O)O[Si](C)(C)C	1543.8	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TMS,isomer #2	C[Si](C)(C)NC(C(=O)O)C(CO[Si](C)(C)C)O[Si](C)(C)C	1598.0	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TMS,isomer #3	C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(CO)O[Si](C)(C)C	1578.6	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TMS,isomer #4	C[Si](C)(C)OC(CO)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1724.1	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TMS,isomer #5	C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O)CO[Si](C)(C)C	1594.1	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TMS,isomer #6	C[Si](C)(C)OCC(O)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1784.2	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(C(O)CO)N([Si](C)(C)C)[Si](C)(C)C	1688.5	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	1618.8	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	1657.2	Standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1764.7	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1700.5	Standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(C(CO)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1737.0	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(C(CO)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1688.7	Standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TMS,isomer #4	C[Si](C)(C)OCC(O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1764.4	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TMS,isomer #4	C[Si](C)(C)OCC(O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1689.6	Standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,5TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1800.0	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,5TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1774.9	Standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CO)C(N)C(=O)O	1698.4	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)C(N)C(=O)O	1732.0	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)C(O)CO	1661.7	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(C(=O)O)C(O)CO	1757.2	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(N)C(=O)O	1970.6	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)C(CO)O[Si](C)(C)C(C)(C)C	1904.8	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(C(=O)O)C(CO)O[Si](C)(C)C(C)(C)C	1980.1	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)C(N)C(=O)O[Si](C)(C)C(C)(C)C	1939.5	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(C(=O)O)C(O)CO[Si](C)(C)C(C)(C)C	2044.6	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CO	1995.4	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(C(=O)O)C(O)CO)[Si](C)(C)C(C)(C)C	2107.4	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(N)C(=O)O[Si](C)(C)C(C)(C)C	2160.2	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(C(=O)O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2208.1	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2198.2	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CO)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2343.6	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2217.6	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2394.5	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(C(O)CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2339.9	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2407.9	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2392.2	Standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2588.6	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2459.9	Standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(C(CO)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2561.1	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(C(CO)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2453.0	Standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)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	2597.3	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)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	2470.7	Standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)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	2823.3	Semi standard non polar	33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)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	2665.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-05al-9000000000-11aa4451df1fd4df2fdd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid GC-MS (3 TMS) - 70eV, Positive	splash10-0kg6-9362000000-74af781c5358a0c416f8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic 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 - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid 10V, Positive-QTOF	splash10-014r-4900000000-dbd9d3d88c247a29f9c9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid 20V, Positive-QTOF	splash10-00di-9100000000-2070d819d44de1960ae0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid 40V, Positive-QTOF	splash10-00di-9100000000-283552f8bd87ff9d06d5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid 10V, Negative-QTOF	splash10-001i-8900000000-75b8c2945f1960264b7f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid 20V, Negative-QTOF	splash10-0pw9-9400000000-43e8a71f87678ae42e12	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid 40V, Negative-QTOF	splash10-05fr-9000000000-437c14b312f426383b44	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid 10V, Negative-QTOF	splash10-05gi-9400000000-e7a06957e7a602d91b67	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid 20V, Negative-QTOF	splash10-05fr-9000000000-adcb0103011f847a6f94	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid 40V, Negative-QTOF	splash10-052f-9000000000-29794a84af3deb330b1b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid 10V, Positive-QTOF	splash10-00dl-9100000000-5311ea6c04d01abf83af	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid 20V, Positive-QTOF	splash10-00dl-9000000000-d68bb4978d2682f28b1a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid 40V, Positive-QTOF	splash10-059t-9000000000-6430e0de001884fffc87	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart 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

FDB000470

KNApSAcK ID

Not Available

Chemspider ID

3137512

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3914727

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 (+)-threo-2-Amino-3,4-dihydroxybutanoic acid (HMDB0029389)

MOL for HMDB0029389 ((+)-threo-2-Amino-3,4-dihydroxybutanoic acid)

3D MOL for HMDB0029389 ((+)-threo-2-Amino-3,4-dihydroxybutanoic acid)

3D SDF for HMDB0029389 ((+)-threo-2-Amino-3,4-dihydroxybutanoic acid)

3D-SDF for HMDB0029389 ((+)-threo-2-Amino-3,4-dihydroxybutanoic acid)

PDB for HMDB0029389 ((+)-threo-2-Amino-3,4-dihydroxybutanoic acid)

3D PDB for HMDB0029389 ((+)-threo-2-Amino-3,4-dihydroxybutanoic acid)

SMILES for HMDB0029389 ((+)-threo-2-Amino-3,4-dihydroxybutanoic acid)

INCHI for HMDB0029389 ((+)-threo-2-Amino-3,4-dihydroxybutanoic acid)

Structure for HMDB0029389 ((+)-threo-2-Amino-3,4-dihydroxybutanoic acid)

3D Structure for HMDB0029389 ((+)-threo-2-Amino-3,4-dihydroxybutanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra