Showing metabocard for DG(18:0/0:0/16:1n7) (BMDB0096356)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:37:26 UTC
Update Date2020-04-22 18:57:36 UTC
BMDB IDBMDB0096356
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(18:0/0:0/16:1n7)
DescriptionDG(18:0/0:0/16:1n7) 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. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2R)-3-[(7Z)-Hexadec-7-enoyloxy]-2-hydroxypropyl octadecanoic acidHMDB
Diacylglycerol(18:0/0:0/16:1)HMDB
DAG(18:0/0:0/16:1N7)HMDB
DAG(18:0/0:0/16:1W7)HMDB
Diacylglycerol(18:0/0:0/16:1W7)HMDB
DiglycerideHMDB
DG(18:0/0:0/16:1W7)HMDB
DAG(18:0/0:0/16:1)HMDB
DiacylglycerolHMDB
Diacylglycerol(34:1)HMDB
DG(34:1)HMDB
DAG(34:1)HMDB
Diacylglycerol(18:0/0:0/16:1n7)HMDB
1-Stearoyl-3-palmitoleoyl-sn-glycerolHMDB
1-Octadecanoyl-3-(9Z-hexadecenoyl)-sn-glycerolHMDB
DG(18:0/0:0/16:1)HMDB
DG(18:0/0:0/16:1n7)Lipid Annotator
Chemical FormulaC37H70O5
Average Molecular Weight594.962
Monoisotopic Molecular Weight594.522325354
IUPAC Name(2R)-3-[(7Z)-hexadec-7-enoyloxy]-2-hydroxypropyl octadecanoate
Traditional Name(2R)-3-[(7Z)-hexadec-7-enoyloxy]-2-hydroxypropyl octadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h19,21,35,38H,3-18,20,22-34H2,1-2H3/b21-19-/t35-/m0/s1
InChI KeyQTYZHLDAJZOIGE-OSVPTXHDSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,3-diacylglycerols
Alternative Parents
Substituents
  • 1,3-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • 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
logP10.14ALOGPS
logP12.53ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)13.63ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity178.02 m³·mol⁻¹ChemAxon
Polarizability78.79 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 (Non-derivatized) - 70eV, Positivesplash10-029m-1195430000-1ad77683917ffa88f0b0View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00kr-5294145000-7731a48ba7743a1245b6View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(18:0/0:0/16:1n7),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, Positivesplash10-02bn-1096050000-0acdfdcac18d5e492290View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00n0-3094020000-62c12c7ea42deb7602e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ri-2290320000-35824b579470840d5a48View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fsc-0091010000-482f4b8cfa9a7477c7d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-1010-1090000000-cadf51b183b4c3e80f6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kui-2090000000-847c5e0ec6345096eb0cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-2165290000-4efca08a34578e9876ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-009i-8497230000-0fd25386b7e92ab49bf0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-9243000000-5401e457c15dee9ef5ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f96-0075090000-41f9949e6fce4cd10c2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00m3-3093010000-30aa9fb809ce7c320ac1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zgi-1290000000-b9fd450913428a51d1d8View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056041
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098501
KNApSAcK IDNot Available
Chemspider ID74854406
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801760
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available