Bovine Metabolome Database: Showing metabocard for D-Threitol (BMDB0004136)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:08:06 UTC

Update Date

2020-05-05 18:40:30 UTC

BMDB ID

BMDB0004136

Secondary Accession Numbers

BMDB04136

Metabolite Identification

Common Name

D-Threitol

Description

D-Threitol, also known as D-threo-tetritol, belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group. D-Threitol exists in all living organisms, ranging from bacteria to humans. D-Threitol, with regard to humans, has been found to be associated with several diseases such as colorectal cancer and uremia; D-threitol has also been linked to the inborn metabolic disorder ribose-5-phosphate isomerase deficiency. Based on a literature review a significant number of articles have been published on D-Threitol.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
D-Threo-tetritol	ChEBI
(-)-Threitol	HMDB
(R,r)-1,2,3,4-butanetetrol	HMDB
Threit	HMDB
Threitol	HMDB, MeSH
Threitol, ((r,r)-(+-))-isomer	MeSH, HMDB
Threitol, (R-(r,r))-isomer	MeSH, HMDB
1,2,3,4-Tetrahydroxybutane	HMDB

Chemical Formula

C₄H₁₀O₄

Average Molecular Weight

122.1198

Monoisotopic Molecular Weight

122.057908808

IUPAC Name

(2R,3R)-butane-1,2,3,4-tetrol

Traditional Name

(-)-threitol

CAS Registry Number

2418-52-2

SMILES

OC[C@@H](O)[C@H](O)CO

InChI Identifier

InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1

InChI Key

UNXHWFMMPAWVPI-QWWZWVQMSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar alcohols

Alternative Parents

Substituents

Sugar alcohol
Secondary alcohol
Polyol
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

threitol (CHEBI:48300 )

Ontology

Status

Detected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Solid

Experimental 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

Predicted Properties

Property	Value	Source
logP	-2.5	ChemAxon
pKa (Strongest Acidic)	13.04	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	26.48 m³·mol⁻¹	ChemAxon
Polarizability	11.66 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0gba-0930000000-e0204c8d02428c3e3770	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0gba-0960000000-d9fd44a0ca03aa2b2c7d	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0gba-0930000000-e0204c8d02428c3e3770	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0gba-0930000000-43c8af225d82ebe7adcc	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9000000000-8f6f577c436c69d84442	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-0ab9-7249000000-2b2a68afd8e4a9b09f96	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-05tr-9500000000-c66e9c2cdca98e1a3073	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0006-9000000000-8c8289ff9dce6ace80fb	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0006-9000000000-9a74ea83fa64739762c7	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-9000000000-34ad3cd7ef2c53acc828	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0abi-9000000000-d8dd8f85d51c2fc749d5	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-6484e77778aff4821957	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2900000000-b21b0229b3cca7a445e1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03k9-9500000000-793c9703aa07422f1014	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01pd-9000000000-c17f1bba91d64dbd9f41	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-7900000000-12421f1c391587323fb6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-9400000000-45979a06d5c9cf0240d8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-e4d3d8da279144816016	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9100000000-742e9e4308373a8d5b17	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-9000000000-7af74ca2560605f4e6d5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-9c835b7fd9ca2f9a74a3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fe0-9200000000-5696f87e798d441fc049	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-98bfc31aa7d0786684e2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-588ee6697087d4260422	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-01ox-9000000000-3ac2b797c104b943b1d7	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Liver
Mammary Gland

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Liver	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details
Liver	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details
Mammary Gland	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details
Mammary Gland	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details