Showing Compound L-Allothreonine (FDB023287)

Record Information

Version

1.0

Creation date

2011-09-21 00:27:33 UTC

Update date

2020-09-17 15:40:32 UTC

Primary ID

FDB023287

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

L-Allothreonine

Description

L-Allothreonine belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. L-Allothreonine exists in all living species, ranging from bacteria to plants to humans. L-Allothreonine has been detected, but not quantified in, several different foods, such as silver lindens (Tilia argentea), pitayas (Hylocereus undatus), grass peas (Lathyrus sativus), lovages (Levisticum officinale), and oregon yampahs (Perideridia oregana). This could make L-allothreonine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on L-Allothreonine.

CAS Number

24830-94-2

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
(2S,3S)-2-Amino-3-hydroxybutanoic acid	ChEBI
Allo-L-threonine	ChEBI
ALLO-threonine	ChEBI
L-Allo-threonine	ChEBI
(2S,3S)-2-Amino-3-hydroxybutanoate	Generator
D-Allothreonine	HMDB
(2S,3S)-2-amino-3-hydroxybutanoate	hmdb
(2S,3S)-2-amino-3-hydroxybutanoic acid	hmdb
L-allo-Threonine	hmdb

Predicted Properties

Property	Value	Source
Water Solubility	477 g/L	ALOGPS
logP	-3	ALOGPS
logP	-3.5	ChemAxon
logS	0.6	ALOGPS
pKa (Strongest Acidic)	2.21	ChemAxon
pKa (Strongest Basic)	9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	26.46 m³·mol⁻¹	ChemAxon
Polarizability	11.08 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

Chemical Formula

C4H9NO3

IUPAC name

(2S,3S)-2-amino-3-hydroxybutanoic acid

InChI Identifier

InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1

InChI Key

AYFVYJQAPQTCCC-HRFVKAFMSA-N

Isomeric SMILES

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

Average Molecular Weight

119.1192

Monoisotopic Molecular Weight

119.058243159

Classification

Description

Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-alpha-amino acids

Alternative Parents

Substituents

L-alpha-amino acid
Beta-hydroxy acid
Short-chain hydroxy acid
Hydroxy acid
Fatty acid
Amino acid
Secondary alcohol
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

allothreonine (CHEBI:28718 )

Ontology

Disposition

Source:

Endogenous

Biological location:

Cell and elements:

Cell:

Fibroblast

Element:

Platelet

Tissue and substructures:

Organ and components:

Subcellular:

Cytoplasm

Biofluid and excreta:

Process

Naturally occurring process:

Biological process:

Biochemical pathway:

Prostate cancer

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	L-Allothreonine, 3 TMS, GC-MS Spectrum	splash10-00xr-8940000000-61137c228f750ff5411e	Spectrum
GC-MS	L-Allothreonine, non-derivatized, GC-MS Spectrum	splash10-00xr-8940000000-61137c228f750ff5411e	Spectrum
GC-MS	L-Allothreonine, non-derivatized, GC-MS Spectrum	splash10-0gb9-0920000000-edebe0b2d1f6b0331fd8	Spectrum
GC-MS	L-Allothreonine, non-derivatized, GC-MS Spectrum	splash10-0159-0900000000-6a1aac793b872dd50191	Spectrum
Predicted GC-MS	L-Allothreonine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dl-9000000000-a05d200d324c3242c239	Spectrum
Predicted GC-MS	L-Allothreonine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-7910000000-e87d0898bf497885fb9f	Spectrum
Predicted GC-MS	L-Allothreonine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-014i-1900000000-363df736fd62d53cc4db	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-00di-9100000000-7f4010640f9aaa91fc32	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-00di-9000000000-b74fb2510f41c62a6d3e	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-00di-9000000000-e4e5e42d8f9c5a7e2499	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	splash10-00xr-9500000000-dd28c7e04ef0ceb1e7bb	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	splash10-00xr-9500000000-b69e5e49d69cc04d88f7	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-014i-1900000000-363df736fd62d53cc4db	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-9100000000-7f4010640f9aaa91fc32	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-9000000000-b74fb2510f41c62a6d3e	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-9000000000-e4e5e42d8f9c5a7e2499	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-00xr-9500000000-dd28c7e04ef0ceb1e7bb	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-00xr-9500000000-b69e5e49d69cc04d88f7	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-f90354c70aacf629ceb9	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-eb5aa294f07b2201f3d7	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9100000000-5e9e4b3ea563c4482631	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-00di-3900000000-3af5982aae7c0d1d4c1d	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-00di-9100000000-96f9fd8a735417bb1ac5	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-0ab9-9000000000-eaa990f46fd8a493c097	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-0a4i-9000000000-105c4ce290165725b91e	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-0a4i-9000000000-b63cc65df0fddbb42eb6	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - CE-ESI-TOF (CE-system connected to 6210 Time-of-Flight MS, Agilent) , Positive	splash10-00di-0900000000-cc2f28c096c87aa9d274	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-00di-9400000000-c73aeffbd76d76ccd312	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-0fk9-9700000000-af60cc91d30ce48f55f0	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-3900000000-d9908410672ae3d39c18	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-9100000000-96f9fd8a735417bb1ac5	2017-09-14	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Spectrum