Showing metabocard for DG(10:0/i-22:0/0:0) (BMDB0064285)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:40:52 UTC
Update Date2020-04-22 15:58:14 UTC
BMDB IDBMDB0064285
Secondary Accession Numbers
  • BMDB64285
Metabolite Identification
Common NameDG(10:0/i-22:0/0:0)
DescriptionDG(10:0/i-22:0/0:0) 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-22:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-decanoyl-2-isodocosanoyl-sn-glycerolSMPDB, HMDB
DG(10:0/i-22:0)SMPDB, HMDB
DG(32:0)SMPDB, HMDB
Dag(10:0/i-22:0)SMPDB, HMDB
Dag(32:0)SMPDB, HMDB
Diacylglycerol(10:0/i-22:0)SMPDB, HMDB
Diacylglycerol(32:0)SMPDB, HMDB
DiacylglycerolSMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(10:0/i-22:0/0:0)SMPDB
1-animal fats-2-isodocosanoyl-sn-glycerolLipid Annotator, HMDB
1-decanoic acid-2-isodocosanoyl-sn-glycerolLipid Annotator, HMDB
(2S)-1-(Decanoyloxy)-3-hydroxypropan-2-yl 20-methylhenicosanoic acidGenerator, HMDB
Chemical FormulaC35H68O5
Average Molecular Weight568.924
Monoisotopic Molecular Weight568.50667529
IUPAC Name(2S)-1-(decanoyloxy)-3-hydroxypropan-2-yl 20-methylhenicosanoate
Traditional Name(2S)-1-(decanoyloxy)-3-hydroxypropan-2-yl 20-methylhenicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C35H68O5/c1-4-5-6-7-18-22-25-28-34(37)39-31-33(30-36)40-35(38)29-26-23-20-17-15-13-11-9-8-10-12-14-16-19-21-24-27-32(2)3/h32-33,36H,4-31H2,1-3H3/t33-/m0/s1
InChI KeyWPDOMLUMTLPBPJ-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
logP9.8ALOGPS
logP11.85ChemAxon
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 Count33ChemAxon
Refractivity167.65 m³·mol⁻¹ChemAxon
Polarizability74.86 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, Positivesplash10-00ba-9712122000-54aa0cccd4d5f0b4517dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(10:0/i-22:0/0:0),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, Positivesplash10-0fbb-0099090000-71e7b76341523200d24dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004t-0099090000-9149bb5a58ce548965b2View 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, Positivesplash10-0vi0-0191910000-f5d56ed0c35dd516adbfView 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, Positivesplash10-0fbb-0088090000-3f4971dd2df94cce9c26View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004t-0088090000-fd1aca08ed4ed05a0b99View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014r-2538090000-b7c91eb041b948e6ac0dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-3719010000-1bb3ec66f044b236831fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-1905000000-f163824abd5cc43a22a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00xs-2119040000-37bda7859f447e6ab5afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-6419010000-e6f9d8cabd859f27998aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ac0-9302000000-44464dcd802f0f61836bView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093013
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB064975
KNApSAcK IDNot Available
Chemspider ID74858010
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802133
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available