Showing metabocard for DG(i-12:0/15:0/0:0) (BMDB0064329)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:41:41 UTC
Update Date2020-04-22 15:58:31 UTC
BMDB IDBMDB0064329
Secondary Accession Numbers
  • BMDB64329
Metabolite Identification
Common NameDG(i-12:0/15:0/0:0)
DescriptionDG(i-12:0/15:0/0:0) 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-12:0/15:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isododecanoyl-2-pentadecanoyl-sn-glycerolHMDB
Diacylglycerol(i-12:0/15:0)HMDB
DiglycerideHMDB
DG(I-12:0/15:0)HMDB
DAG(I-12:0/15:0)HMDB
DiacylglycerolHMDB
DAG(27:0)HMDB
DG(27:0)HMDB
Diacylglycerol(27:0)HMDB
DG(i-12:0/15:0/0:0)Lipid Annotator
Chemical FormulaC30H58O5
Average Molecular Weight498.789
Monoisotopic Molecular Weight498.428424968
IUPAC Name(2S)-1-hydroxy-3-[(10-methylundecanoyl)oxy]propan-2-yl pentadecanoate
Traditional Name(2S)-1-hydroxy-3-[(10-methylundecanoyl)oxy]propan-2-yl pentadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C30H58O5/c1-4-5-6-7-8-9-10-11-12-13-18-21-24-30(33)35-28(25-31)26-34-29(32)23-20-17-15-14-16-19-22-27(2)3/h27-28,31H,4-26H2,1-3H3/t28-/m0/s1
InChI KeyVXOIBJKLPXYECJ-NDEPHWFRSA-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
logP8.84ALOGPS
logP9.62ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity144.64 m³·mol⁻¹ChemAxon
Polarizability63.97 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, Positivesplash10-0a4i-7911210000-3e8b04b1ee176c15fb92View 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, Positivesplash10-014i-0000090000-a9ba57775b608c6a41e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0532-0090300000-82d3642deb4bd8173bf4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mk-0090130000-14106777d90a7953a9ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000090000-4859985946bf7e9eacd4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0532-0090300000-b85edf0bebdc206ace10View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mk-0090130000-1fa8b8bc597f2ad8bf24View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000090000-a1da0daa9ba9e864d68fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000090000-a1da0daa9ba9e864d68fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fr-0096010000-b3a5ed9863e6b65f94e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1490600000-e32fa1e5deb14da15235View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-2590100000-e12e0de23f8ca0947e39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000w-0940000000-e4136e538b07c97e5355View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-2290400000-796354efdb95b2e38668View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056s-9670100000-8d950178e01784bce707View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9420000000-1809bcfec099931eccf8View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093057
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065019
KNApSAcK IDNot Available
Chemspider ID74858029
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802152
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available