Showing metabocard for 2-Amino-2-methyl-1,3-propanediol (BMDB0109713)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-05-06 19:43:15 UTC
Update Date2020-05-07 14:44:54 UTC
BMDB IDBMDB0109713
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Amino-2-methyl-1,3-propanediol
Description2-Amino-2-methyl-1,3-propanediol, also known as 1,1-di(hydroxymethyl)ethylamine or AMPD, belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. 2-Amino-2-methyl-1,3-propanediol exists in all eukaryotes, ranging from yeast to plants to humans. Based on a literature review a significant number of articles have been published on 2-Amino-2-methyl-1,3-propanediol.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,1-Di(hydroxymethyl)ethylamineChEBI
2-Amino-2-methyl-1,3-propandiolChEBI
Aminomethyl propanediolChEBI
AMPDChEBI
Isobutandiol-2-amineChEBI
Pentaerythritol dichlorohydrinChEBI
AmmediolHMDB
2-amino-2-Methyl-1,3-propanediolChEBI
Chemical FormulaC4H11NO2
Average Molecular Weight105.1356
Monoisotopic Molecular Weight105.078978601
IUPAC Name2-amino-2-methylpropane-1,3-diol
Traditional NameAMPD
CAS Registry NumberNot Available
SMILES
CC(N)(CO)CO
InChI Identifier
InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3
InChI KeyUXFQFBNBSPQBJW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct Parent1,2-aminoalcohols
Alternative Parents
Substituents
  • 1,2-aminoalcohol
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary alcohol
  • Organooxygen compound
  • Primary aliphatic amine
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-1.4ALOGPS
logP-1.7ChemAxon
logS0.87ALOGPS
pKa (Strongest Acidic)14.42ChemAxon
pKa (Strongest Basic)9.48ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area66.48 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.81 m³·mol⁻¹ChemAxon
Polarizability11.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Semen
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SemenDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0244975
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00040028
Chemspider ID1477
KEGG Compound IDC11260
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1531
PDB IDNot Available
ChEBI ID991
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available