Showing metabocard for DG(10:0/i-14:0/0:0) (BMDB0064247)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:40:13 UTC
Update Date2020-04-22 15:58:00 UTC
BMDB IDBMDB0064247
Secondary Accession Numbers
  • BMDB64247
Metabolite Identification
Common NameDG(10:0/i-14:0/0:0)
DescriptionDG(10:0/i-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(10:0/i-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-decanoyl-2-isotetradecanoyl-sn-glycerolSMPDB, HMDB
DG(10:0/i-14:0)SMPDB, HMDB
DG(24:0)SMPDB, HMDB
Dag(10:0/i-14:0)SMPDB, HMDB
Dag(24:0)SMPDB, HMDB
Diacylglycerol(10:0/i-14:0)SMPDB, HMDB
Diacylglycerol(24:0)SMPDB, HMDB
DiacylglycerolSMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(10:0/i-14:0/0:0)SMPDB
1-animal fats-2-isotetradecanoyl-sn-glycerolLipid Annotator, HMDB
1-decanoic acid-2-isotetradecanoyl-sn-glycerolLipid Annotator, HMDB
(2S)-1-(Decanoyloxy)-3-hydroxypropan-2-yl 12-methyltridecanoic acidGenerator, HMDB
Chemical FormulaC27H52O5
Average Molecular Weight456.708
Monoisotopic Molecular Weight456.381474774
IUPAC Name(2S)-1-(decanoyloxy)-3-hydroxypropan-2-yl 12-methyltridecanoate
Traditional Name(2S)-1-(decanoyloxy)-3-hydroxypropan-2-yl 12-methyltridecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C27H52O5/c1-4-5-6-7-10-14-17-20-26(29)31-23-25(22-28)32-27(30)21-18-15-12-9-8-11-13-16-19-24(2)3/h24-25,28H,4-23H2,1-3H3/t25-/m0/s1
InChI KeyOOUDVTGUYIZLFU-VWLOTQADSA-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 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
logP8.03ALOGPS
logP8.29ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity130.84 m³·mol⁻¹ChemAxon
Polarizability57.61 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, Positivesplash10-08pi-7901210000-cc2328a8b38a5b7d3af0View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000900000-d3ce757c7d77e6c1be44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002r-0090400000-72845dd965837a0bdf6fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-009i-0090400000-801a02b846aa5c57c7feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000900000-f4d3ed62660285fb1766View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000900000-f4d3ed62660285fb1766View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-0197100000-2ebc8f54e4b7be2c6f7aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000900000-fe4ad345fcc9c1b96ae8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002r-0090400000-175b3ffe17ebf5069ab8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-009i-0090400000-838d0463bd12208bd0fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-06ri-2390400000-5aa6ced24daa793af4c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08p0-9650100000-ce81ec35ffe258fc8230View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9420000000-db4d2d40f548b3c09355View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0adi-1390600000-93a110a82fe008329ab6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kmi-2690100000-c01fe5b2e4c2198d78edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kor-1940000000-0ee422f9ba240ed07c91View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0092975
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB064937
KNApSAcK IDNot Available
Chemspider ID74857991
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802115
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available