Showing metabocard for DG(a-21:0/10:0/0:0) (BMDB0065510)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:03:19 UTC
Update Date2020-04-22 16:05:59 UTC
BMDB IDBMDB0065510
Secondary Accession Numbers
  • BMDB65510
Metabolite Identification
Common NameDG(a-21:0/10:0/0:0)
DescriptionDG(a-21:0/10:0/0:0) 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-21:0/10:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-anteisoheneicosanoyl-2-decanoyl-sn-glycerolSMPDB, HMDB
DG(a-21:0/10:0)SMPDB, HMDB
DG(31:0)SMPDB, HMDB
Dag(a-21:0/10:0)SMPDB, HMDB
Dag(31:0)SMPDB, HMDB
Diacylglycerol(a-21:0/10:0)SMPDB, HMDB
Diacylglycerol(31:0)SMPDB, HMDB
DiacylglycerolSMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(a-21:0/10:0/0:0)SMPDB
1-anteisoheneicosanoyl-2-animal fats-sn-glycerolLipid Annotator, HMDB
1-anteisoheneicosanoyl-2-decanoic acid-sn-glycerolLipid Annotator, HMDB
(2S)-2-(Decanoyloxy)-3-hydroxypropyl 18-methylicosanoic acidGenerator, HMDB
Chemical FormulaC34H66O5
Average Molecular Weight554.897
Monoisotopic Molecular Weight554.491025225
IUPAC Name(2S)-2-(decanoyloxy)-3-hydroxypropyl 18-methylicosanoate
Traditional Name(2S)-2-(decanoyloxy)-3-hydroxypropyl 18-methylicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC
InChI Identifier
InChI=1S/C34H66O5/c1-4-6-7-8-17-22-25-28-34(37)39-32(29-35)30-38-33(36)27-24-21-19-16-14-12-10-9-11-13-15-18-20-23-26-31(3)5-2/h31-32,35H,4-30H2,1-3H3/t31?,32-/m0/s1
InChI KeyNSXLLCLNNNPYLA-JYUUXGOASA-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
logP9.77ALOGPS
logP11.4ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity163.05 m³·mol⁻¹ChemAxon
Polarizability72.58 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-9733332000-09710bc31a565228c1eeView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(a-21:0/10:0/0:0),1TMS,#1" TMS) - 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, Negativesplash10-0uk9-2709080000-9a1900c5b41b6d24f7f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00b9-3629010000-0ffdbb4bfa765d4e1e71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0adi-1709000000-71c746ef5c6dfe52f462View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000090000-661e7490c4a4f33750c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0069-0099090000-f4f086347c07e3e4de85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00cr-0099090000-15a6e2de32e0d97b425fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000090000-40ef0979f3418634589bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000090000-40ef0979f3418634589bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14i0-0191910000-7dc3c3867e0b343a0024View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000090000-6ba60dd2741c679ba5aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0069-0088090000-8134b7b4d3dbb5c9fa62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00cr-0088090000-95c81a61bb62b4e128fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2941060000-729327afb791405a482fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-8914020000-d1ed0faf0b0abb50cc47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9411000000-c69b92a613b111a884b6View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094239
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066195
KNApSAcK IDNot Available
Chemspider ID74858598
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802700
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available