Showing metabocard for DG(a-21:0/i-14:0/0:0) (BMDB0065546)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:03:56 UTC
Update Date2020-04-22 16:06:13 UTC
BMDB IDBMDB0065546
Secondary Accession Numbers
  • BMDB65546
Metabolite Identification
Common NameDG(a-21:0/i-14:0/0:0)
DescriptionDG(a-21:0/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(a-21:0/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-anteisoheneicosanoyl-2-isotetradecanoyl-sn-glycerolSMPDB, HMDB
DG(a-21:0/i-14:0)SMPDB, HMDB
DG(35:0)SMPDB, HMDB
Dag(a-21:0/i-14:0)SMPDB, HMDB
Dag(35:0)SMPDB, HMDB
Diacylglycerol(a-21:0/i-14:0)SMPDB, HMDB
Diacylglycerol(35:0)SMPDB, HMDB
DiacylglycerolSMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(a-21:0/i-14:0/0:0)SMPDB
(2S)-3-Hydroxy-2-[(12-methyltridecanoyl)oxy]propyl 18-methylicosanoic acidGenerator, HMDB
Chemical FormulaC38H74O5
Average Molecular Weight611.005
Monoisotopic Molecular Weight610.553625483
IUPAC Name(2S)-3-hydroxy-2-[(12-methyltridecanoyl)oxy]propyl 18-methylicosanoate
Traditional Name(2S)-3-hydroxy-2-[(12-methyltridecanoyl)oxy]propyl 18-methylicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C38H74O5/c1-5-35(4)29-25-21-17-12-10-8-6-7-9-11-13-18-22-26-30-37(40)42-33-36(32-39)43-38(41)31-27-23-19-15-14-16-20-24-28-34(2)3/h34-36,39H,5-33H2,1-4H3/t35?,36-/m0/s1
InChI KeyWCCYWJJRLOCAHR-UHBYFKDRSA-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
logP10.09ALOGPS
logP13.02ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity181.4 m³·mol⁻¹ChemAxon
Polarizability80.78 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, Positivesplash10-0a59-9712101000-1ae86555f9d4deaada49View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(a-21:0/i-14:0/0:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000009000-87d47f0705e59e115454View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0023-0099063000-06a2260acdb286dd1dfcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0049-0099017000-41215e31420448cebec9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000009000-57b429d6298432dc9bc8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0023-0099063000-769bbc6559ee6b02f98eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0049-0099017000-5c7fa73954cb4faa90a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2291013000-99169ced107fc3234c06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bti-9655010000-9ebf80c40875c3ad5eedView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9321000000-33963cb26468b0492501View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000009000-ec6802ffe9202cb49a7aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000009000-ec6802ffe9202cb49a7aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0019701000-e812debf746e38be63b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-2079008000-596ad0989e01a10bf223View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-3098001000-c0c4e4c37e8f65d64625View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-1259000000-26190b385d25734ac3f2View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094275
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066231
KNApSAcK IDNot Available
Chemspider ID74858616
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802718
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available