Showing metabocard for DG(a-17:0/18:0/0:0) (BMDB0065086)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:55:53 UTC
Update Date2020-04-22 16:03:18 UTC
BMDB IDBMDB0065086
Secondary Accession Numbers
  • BMDB65086
Metabolite Identification
Common NameDG(a-17:0/18:0/0:0)
DescriptionDG(a-17:0/18:0/0:0) 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-17:0/18:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Anteisoheptadecanoyl-2-octadecanoyl-sn-glycerolHMDB
Diacylglycerol(35:0)HMDB
DG(A-17:0/18:0)HMDB
DAG(35:0)HMDB
Diacylglycerol(a-17:0/18:0)HMDB
DiglycerideHMDB
DG(35:0)HMDB
DAG(A-17:0/18:0)HMDB
DiacylglycerolHMDB
1-Anteisoheptadecanoyl-2-stearoyl-sn-glycerolHMDB
DG(a-17:0/18:0/0:0)Lipid Annotator
Chemical FormulaC38H74O5
Average Molecular Weight611.005
Monoisotopic Molecular Weight610.553625483
IUPAC Name(2S)-1-hydroxy-3-[(14-methylhexadecanoyl)oxy]propan-2-yl octadecanoate
Traditional Name(2S)-1-hydroxy-3-[(14-methylhexadecanoyl)oxy]propan-2-yl octadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C38H74O5/c1-4-6-7-8-9-10-11-12-13-14-15-20-23-26-29-32-38(41)43-36(33-39)34-42-37(40)31-28-25-22-19-17-16-18-21-24-27-30-35(3)5-2/h35-36,39H,4-34H2,1-3H3/t35?,36-/m0/s1
InChI KeyKQTMGBHXZTUHAL-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 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
logP10.24ALOGPS
logP13.18ChemAxon
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 Count36ChemAxon
Refractivity181.45 m³·mol⁻¹ChemAxon
Polarizability80.76 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, Positivesplash10-00vs-7892003000-ed20722a65008305cedbView 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-17:0/18:0/0:0),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, Positivesplash10-002f-0009031000-5d7edc8560e9b3d6e651View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-0009003000-09adcd0ee2f6b4ed1468View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02tc-2196014000-db0b58bb11b0282aec3eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066u-6394010000-66c7afc96722f223a7edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-9331000000-2e9f984aa40245db8992View 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, Positivesplash10-03dk-0009000000-b82e1b354e60ab686c2eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0api-1093006000-534fdc6cbba092c594c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2094000000-53b182c16b57ba0c32caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1190000000-e4ca16d9ba8c7dd3b03eView 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, Positivesplash10-002f-0009031000-ce50a5d144accac0a558View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-0009003000-0df5141f500e74d2fc9aView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093814
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065772
KNApSAcK IDNot Available
Chemspider ID74858396
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802501
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available