Showing metabocard for DG(i-20:0/i-12:0/0:0) (BMDB0065400)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:01:24 UTC
Update Date2020-04-22 16:05:18 UTC
BMDB IDBMDB0065400
Secondary Accession Numbers
  • BMDB65400
Metabolite Identification
Common NameDG(i-20:0/i-12:0/0:0)
DescriptionDG(i-20:0/i-12:0/0:0) 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-20:0/i-12:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isoeicosanoyl-2-isododecanoyl-sn-glycerolSMPDB, HMDB
DG(i-20:0/i-12:0)SMPDB, HMDB
DG(32:0)SMPDB, HMDB
Dag(i-20:0/i-12:0)SMPDB, HMDB
Dag(32:0)SMPDB, HMDB
Diacylglycerol(i-20:0/i-12:0)SMPDB, HMDB
Diacylglycerol(32:0)SMPDB, HMDB
DiacylglycerolSMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(i-20:0/i-12:0/0:0)SMPDB
(2S)-3-Hydroxy-2-[(10-methylundecanoyl)oxy]propyl 18-methylnonadecanoic acidGenerator, HMDB
Chemical FormulaC35H68O5
Average Molecular Weight568.924
Monoisotopic Molecular Weight568.50667529
IUPAC Name(2S)-3-hydroxy-2-[(10-methylundecanoyl)oxy]propyl 18-methylnonadecanoate
Traditional Name(2S)-3-hydroxy-2-[(10-methylundecanoyl)oxy]propyl 18-methylnonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
InChI Identifier
InChI=1S/C35H68O5/c1-31(2)25-21-17-13-11-9-7-5-6-8-10-12-14-19-23-27-34(37)39-30-33(29-36)40-35(38)28-24-20-16-15-18-22-26-32(3)4/h31-33,36H,5-30H2,1-4H3/t33-/m0/s1
InChI KeyKRQMATMONQTCKW-XIFFEERXSA-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
logP9.55ALOGPS
logP11.69ChemAxon
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
Refractivity167.59 m³·mol⁻¹ChemAxon
Polarizability74.57 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 (1 TMS) - 70eV, Positivesplash10-00u6-9334453000-12c84cac61fd44ec8bbdView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(i-20:0/i-12:0/0:0),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, Positivesplash10-000i-0000090000-a6675419407dc9ffb69cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ldi-0099090000-783b99d798d213f5d787View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0670-0099090000-5acfef774fd1d66dc686View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000090000-83d3342f154c7f0771aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000090000-83d3342f154c7f0771aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-0099010000-5e48dc5cf4bac7f258ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-2709080000-692bd4a14adcb37c596eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dj-4589010000-5904c059e255624d833eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dm-2966000000-7d5ce241b73f747cb549View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000090000-2d16a013111540b8e126View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ldi-0088090000-2acc38cdafa50a714fbeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0670-0088090000-ed9377dd2b475eda90a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-067i-2961060000-fb8e2c01619893878600View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05o1-5933020000-97030326562e5ad7bd8eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5a-9611000000-e5d96d305216c8b4c575View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094129
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066085
KNApSAcK IDNot Available
Chemspider ID74858544
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802646
PDB IDNot Available
ChEBI ID170280
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available