Showing metabocard for 1,2,4-Butanetriol (BMDB0109697)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-05-06 19:41:28 UTC
Update Date2020-05-07 14:45:05 UTC
BMDB IDBMDB0109697
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2,4-Butanetriol
Description1,2,4-butanetriol belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 1,2,4-butanetriol is an extremely weak basic (essentially neutral) compound (based on its pKa). A triol that is butane carrying three hydroxy substituents at position 1, 2 and 4.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2,4-ButantriolChEBI
1,2,4-TrihydroxybutaneChEBI
1,3,4-ButanetriolChEBI
ButanetriolMeSH
Chemical FormulaC4H10O3
Average Molecular Weight106.1204
Monoisotopic Molecular Weight106.062994186
IUPAC Namebutane-1,2,4-triol
Traditional Name1,2,4-butanetriol
CAS Registry NumberNot Available
SMILES
OCCC(O)CO
InChI Identifier
InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2
InChI KeyARXKVVRQIIOZGF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Polyol
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
OriginNot Available
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
logP-1.6ALOGPS
logP-1.8ChemAxon
logS0.98ALOGPS
pKa (Strongest Acidic)14.21ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity25.38 m³·mol⁻¹ChemAxon
Polarizability10.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-0udi-0910000000-f6c6d42f96ec1cee2dd9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-9300000000-a80a0fde785bc418f779View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0072-9000000000-6b1300fc6f2a2dab900dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-9000000000-98b53af19d23a19f1137View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9800000000-fc723d93ccf53a6d3412View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a70-9100000000-6fa20af75ddcb303fe37View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-ffa886c196ef003b2c31View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Liver
  • Mammary Gland
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Mammary GlandDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0240298
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDCPD-16716
BiGG IDNot Available
Wikipedia Link1,2,4-Butanetriol
METLIN IDNot Available
PubChem Compound18302
PDB IDNot Available
ChEBI ID88063
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available