Showing metabocard for 1,3-Glyceryl dinitrate (BMDB0002893)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:02:03 UTC
Update Date2020-03-13 16:32:58 UTC
BMDB IDBMDB0002893
Secondary Accession Numbers
  • BMDB02893
Metabolite Identification
Common Name1,3-Glyceryl dinitrate
Description1,3-Glyceryl dinitrate, also known as 1,3-dinitroglycerin or 1,3-DNG, belongs to the class of organic compounds known as alkyl nitrates. These are organic compounds containing a nitrate that is O-linked to an alkyl group. Based on a literature review a significant number of articles have been published on 1,3-Glyceryl dinitrate.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2,3-Propanetriol 1,3-dinitrateChEBI
1,2,3-Propanetriol, 1,3-dinitrateChEBI
1,3-DinitroglycerinChEBI
1,3-DNGChEBI
1,3-GDNChEBI
Glyceryl-1,3-dinitrateChEBI
1,2,3-Propanetriol 1,3-dinitric acidGenerator
1,2,3-Propanetriol, 1,3-dinitric acidGenerator
Glyceryl-1,3-dinitric acidGenerator
1,3-Glyceryl dinitric acidGenerator
1,3-Glyceryl dinitrateChEBI
Chemical FormulaC3H6N2O7
Average Molecular Weight182.088
Monoisotopic Molecular Weight182.017500541
IUPAC Name2-hydroxy-3-(nitrooxy)propyl nitrate
Traditional Name2-hydroxy-3-(nitrooxy)propyl nitrate
CAS Registry NumberNot Available
SMILES
OC(CON(=O)=O)CON(=O)=O
InChI Identifier
InChI=1S/C3H6N2O7/c6-3(1-11-4(7)8)2-12-5(9)10/h3,6H,1-2H2
InChI KeyASIGVDLTBLZXNC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyl nitrates. These are organic compounds containing a nitrate that is O-linked to an alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxoanionic compounds
Sub ClassOrganic nitrates
Direct ParentAlkyl nitrates
Alternative Parents
Substituents
  • Alkyl nitrate
  • Organic nitro compound
  • Secondary alcohol
  • Organic nitric acid or derivatives
  • Organic 1,3-dipolar compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic zwitterion
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.66ALOGPS
logP0.011ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)13.48ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area130.33 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity33.9 m³·mol⁻¹ChemAxon
Polarizability13.35 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9700000000-61f31878a8f3f0e916c4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-0411af1f75f1af1cd794View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00yi-2900000000-c858206256a1d096dc8dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k96-9300000000-9a2da5287cbf4ef2ee7fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-78936930c4a5d8d5a4beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-56165922a2b1ec39052fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-5900000000-e845aaff0625d69be16cView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0244171
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID11700
KEGG Compound IDNot Available
BioCyc IDCPD-145
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID18921
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available