Showing metabocard for DG(22:0/0:0/16:1n7) (BMDB0096405)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:41:24 UTC
Update Date2020-04-22 18:57:55 UTC
BMDB IDBMDB0096405
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(22:0/0:0/16:1n7)
DescriptionDG(22:0/0:0/16:1n7) 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 docosanoic acidHMDB
DG(22:0/0:0/16:1W7)HMDB
Diacylglycerol(38:1)HMDB
DAG(22:0/0:0/16:1)HMDB
DAG(38:1)HMDB
DAG(22:0/0:0/16:1N7)HMDB
Diacylglycerol(22:0/0:0/16:1)HMDB
DiglycerideHMDB
Diacylglycerol(22:0/0:0/16:1W7)HMDB
DiacylglycerolHMDB
DAG(22:0/0:0/16:1W7)HMDB
Diacylglycerol(22:0/0:0/16:1n7)HMDB
DG(22:0/0:0/16:1)HMDB
DG(38:1)HMDB
1-Docosanoyl-3-(9Z-hexadecenoyl)-sn-glycerolHMDB
1-Behenoyl-3-palmitoleoyl-sn-glycerolHMDB
DG(22:0/0:0/16:1n7)Lipid Annotator
Chemical FormulaC41H78O5
Average Molecular Weight651.07
Monoisotopic Molecular Weight650.584925612
IUPAC Name(2R)-3-[(7Z)-hexadec-7-enoyloxy]-2-hydroxypropyl docosanoate
Traditional Name(2R)-3-[(7Z)-hexadec-7-enoyloxy]-2-hydroxypropyl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-38-39(42)37-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h23,25,39,42H,3-22,24,26-38H2,1-2H3/b25-23-/t39-/m0/s1
InChI KeyIZVAAADRQFVCMK-NXQPRBMMSA-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
logP10.56ALOGPS
logP14.31ChemAxon
logS-7.6ALOGPS
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 Count39ChemAxon
Refractivity196.42 m³·mol⁻¹ChemAxon
Polarizability87.41 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, Positivesplash10-0gvt-1169251000-12cd030ce424d4db3cf8View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
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(22:0/0:0/16:1n7),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0wa1-1049005000-7faeece6731cc8728939View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-075j-3079021000-0e4f3f2500d18536b22dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05bk-3292140000-74fc5d432185fe4c32c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f79-0079003000-a9b77041f8e6051a8c39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f79-2098000000-1956393d3c9a25b57b5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f79-4096000000-b9893358b097b72ac6f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2138109000-cb9c9db94c2a244b99aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ei-3249003000-06fc01927720983024e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-9444000000-5b673fcb546dcd682d7fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6t-0047009000-d79ba4e98a2693b6aca4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-3049001000-542f1f17f1b90ba8c512View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f79-3498000000-03226929d13f0553d9e2View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056090
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098550
KNApSAcK IDNot Available
Chemspider ID74854451
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801802
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available