Showing metabocard for DG(i-16:0/a-25:0/0:0) (BMDB0064974)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:53:59 UTC
Update Date2020-04-22 16:02:35 UTC
BMDB IDBMDB0064974
Secondary Accession Numbers
  • BMDB64974
Metabolite Identification
Common NameDG(i-16:0/a-25:0/0:0)
DescriptionDG(i-16:0/a-25:0/0:0) 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-16:0/a-25:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isohexadecanoyl-2-anteisopentacosanoyl-sn-glycerolHMDB
Diacylglycerol(i-16:0/a-25:0)HMDB
DiglycerideHMDB
DAG(I-16:0/A-25:0)HMDB
DG(41:0)HMDB
DG(I-16:0/A-25:0)HMDB
DiacylglycerolHMDB
DAG(41:0)HMDB
Diacylglycerol(41:0)HMDB
DG(i-16:0/a-25:0/0:0)Lipid Annotator
Chemical FormulaC44H86O5
Average Molecular Weight695.167
Monoisotopic Molecular Weight694.647525869
IUPAC Name(2S)-1-hydroxy-3-[(14-methylpentadecanoyl)oxy]propan-2-yl 22-methyltetracosanoate
Traditional Name(2S)-1-hydroxy-3-[(14-methylpentadecanoyl)oxy]propan-2-yl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C44H86O5/c1-5-41(4)35-31-27-23-19-14-12-10-8-6-7-9-11-13-15-21-25-29-33-37-44(47)49-42(38-45)39-48-43(46)36-32-28-24-20-17-16-18-22-26-30-34-40(2)3/h40-42,45H,5-39H2,1-4H3/t41?,42-/m0/s1
InChI KeySKHFNFYJFBNEEP-QWRJABQPSA-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
logP10.55ALOGPS
logP15.69ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity209 m³·mol⁻¹ChemAxon
Polarizability93.57 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 (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, Positivesplash10-03di-0000000900-eaa668bbd759a907159dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03g0-0009907100-ff9fbccc1368d8aae309View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dr-0009903600-77f27ba69d932a079ebaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000900-3d217f0a5fe8749f2f0fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03g0-0009907100-bac6e893d1f570d4fd17View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dr-0009903600-7adb9995ac155d35906aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0536-1049006000-59b3a2e08ee7af91a057View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-3096401000-d0bb719c48f7a22cf278View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-2296100000-f9e4983a50f93850cc07View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000900-8ca76b17a36d7ff54438View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000900-8ca76b17a36d7ff54438View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03e0-0017900100-020748dddb0fee03dee5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014s-2009506000-f09b199ec333c6257d88View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0670-7139101000-e4f7735c8bbb25c6d09aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9302000000-d367c32ec532a13f27e3View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093702
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065662
KNApSAcK IDNot Available
Chemspider ID74858342
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802447
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available