Showing metabocard for 1,4-Dithiothreitol (BMDB0096075)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:00:47 UTC
Update Date2020-04-22 18:55:54 UTC
BMDB IDBMDB0096075
Secondary Accession Numbers
  • BMDB96075
Metabolite Identification
Common Name1,4-Dithiothreitol
Description1,4-Dithiothreitol, also known as L-DTT, belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. 1,4-Dithiothreitol exists in all living organisms, ranging from bacteria to humans. In cattle, 1,4-dithiothreitol is involved in the metabolic pathway called the vitamin k metabolism pathway. Based on a literature review a significant number of articles have been published on 1,4-Dithiothreitol.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2R,3R)-1,4-Dimercaptobutane-2,3-diolChEBI
2,3-DIHYDROXY-1,4-dithiobutaneChEBI
DL-Threo-1,4-dimercapto-2,3-butanediolChEBI
L-DithiothreitolChEBI
L-DTTChEBI
L-Threo-1,4-dimercapto-2,3-butanediolChEBI
Threo-1,4-dimercapto-2,3-butanediolChEBI
DithiothreitolMeSH, HMDB
SputolysinMeSH, HMDB
Clelands reagentMeSH, HMDB
Cleland reagentMeSH, HMDB
Cleland's reagentMeSH, HMDB
Reagent, clelandMeSH, HMDB
Reagent, cleland'sMeSH, HMDB
Chemical FormulaC4H10O2S2
Average Molecular Weight154.251
Monoisotopic Molecular Weight154.012220944
IUPAC Name(2R,3R)-1,4-disulfanylbutane-2,3-diol
Traditional NameL-dithiothreitol
CAS Registry NumberNot Available
SMILES
O[C@@H](CS)[C@@H](O)CS
InChI Identifier
InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1
InChI KeyVHJLVAABSRFDPM-IMJSIDKUSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct Parent1,2-diols
Alternative Parents
Substituents
  • Secondary alcohol
  • 1,2-diol
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.18ALOGPS
logP-0.28ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)9.62ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.84 m³·mol⁻¹ChemAxon
Polarizability15.68 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0013593
DrugBank IDDB04447
Phenol Explorer Compound IDNot Available
FooDB IDFDB029593
KNApSAcK IDNot Available
Chemspider ID388336
KEGG Compound IDC00265
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDithiothreitol
METLIN IDNot Available
PubChem Compound439196
PDB IDDTT
ChEBI ID42106
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available