Showing metabocard for DG(i-15:0/14:0/0:0) (BMDB0064742)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:49:33 UTC
Update Date2020-04-22 16:01:07 UTC
BMDB IDBMDB0064742
Secondary Accession Numbers
  • BMDB64742
Metabolite Identification
Common NameDG(i-15:0/14:0/0:0)
DescriptionDG(i-15:0/14:0/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(i-15:0/14:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isopentadecanoyl-2-tetradecanoyl-sn-glycerolHMDB
Diacylglycerol(29:0)HMDB
1-Isopentadecanoyl-2-myristoyl-sn-glycerolHMDB
DAG(29:0)HMDB
DG(29:0)HMDB
DAG(I-15:0/14:0)HMDB
DiglycerideHMDB
Diacylglycerol(i-15:0/14:0)HMDB
DiacylglycerolHMDB
DG(I-15:0/14:0)HMDB
DG(i-15:0/14:0/0:0)Lipid Annotator
Chemical FormulaC32H62O5
Average Molecular Weight526.843
Monoisotopic Molecular Weight526.459725096
IUPAC Name(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl 13-methyltetradecanoate
Traditional Name(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl 13-methyltetradecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C32H62O5/c1-4-5-6-7-8-9-10-13-17-20-23-26-32(35)37-30(27-33)28-36-31(34)25-22-19-16-14-11-12-15-18-21-24-29(2)3/h29-30,33H,4-28H2,1-3H3/t30-/m0/s1
InChI KeyOODXIWVIURVQBI-PMERELPUSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,2-diacylglycerols
Alternative Parents
Substituents
  • 1,2-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
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
logP9.26ALOGPS
logP10.51ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity153.84 m³·mol⁻¹ChemAxon
Polarizability68.2 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 (1 TMS) - 70eV, Positivesplash10-008a-6911010000-71c7fe7b723d4ce007e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000090000-74228c3565c9006fde85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052t-0090040000-0ba82f4e5ccf64794134View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000n-0090040000-426ba03c94979b64e1b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000090000-de32c1ca43abab70e8b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000090000-de32c1ca43abab70e8b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ai0-0019000000-8156ece67b16904fedbcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000090000-bb0396d1195b3bfd82cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052t-0090040000-1c03fd8125855c8bea90View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000n-0090040000-fb9aa403f1145de6d903View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1092050000-ca70f529c6c8d7ce8599View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0096-1090000000-e8cb1b62fce60702f5a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05bf-1290000000-a8ea61f4a2ab3a55150dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ti-2390040000-1b37f9a028825ae00065View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08p0-9480010000-4e865d7d87045fd78bd1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9220000000-b408f156baae28fb5991View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093470
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065431
KNApSAcK IDNot Available
Chemspider ID74858231
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802339
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available