Showing metabocard for DG(16:1n7/0:0/22:2n6) (BMDB0096483)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:47:49 UTC
Update Date2020-04-22 18:58:25 UTC
BMDB IDBMDB0096483
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(16:1n7/0:0/22:2n6)
DescriptionDG(16:1n7/0:0/22:2n6) 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
(2S)-3-[(7Z)-Hexadec-7-enoyloxy]-2-hydroxypropyl (13Z)-docosa-13,16-dienoic acidHMDB
DiglycerideHMDB
DAG(16:1N7/0:0/22:2N6)HMDB
Diacylglycerol(16:1W7/0:0/22:2W6)HMDB
Diacylglycerol(38:3)HMDB
Diacylglycerol(16:1n7/0:0/22:2n6)HMDB
DG(16:1W7/0:0/22:2W6)HMDB
DAG(16:1/0:0/22:2)HMDB
Diacylglycerol(16:1/0:0/22:2)HMDB
DG(38:3)HMDB
DiacylglycerolHMDB
DAG(16:1W7/0:0/22:2W6)HMDB
DG(16:1/0:0/22:2)HMDB
1-Palmitoleoyl-3-docosadienoyl-sn-glycerolHMDB
1-(9Z-Hexadecenoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerolHMDB
DAG(38:3)HMDB
DG(16:1n7/0:0/22:2n6)Lipid Annotator
Chemical FormulaC41H74O5
Average Molecular Weight647.038
Monoisotopic Molecular Weight646.553625483
IUPAC Name(2S)-3-[(7Z)-hexadec-7-enoyloxy]-2-hydroxypropyl (13Z,16Z)-docosa-13,16-dienoate
Traditional Name(2S)-3-[(7Z)-hexadec-7-enoyloxy]-2-hydroxypropyl (13Z,16Z)-docosa-13,16-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C41H74O5/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/h11,13,17-18,23,25,39,42H,3-10,12,14-16,19-22,24,26-38H2,1-2H3/b13-11-,18-17-,25-23-/t39-/m1/s1
InChI KeyBMKBFXVOPWXEAV-DZSASSTPSA-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
logP10.36ALOGPS
logP13.58ChemAxon
logS-7.8ALOGPS
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 Count37ChemAxon
Refractivity198.65 m³·mol⁻¹ChemAxon
Polarizability84.51 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, Positivesplash10-05n3-0379231000-a8492c9d17cc34f927caView 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(16:1n7/0:0/22:2n6),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-029e-1049005000-26b3547f08ec5a06aa51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0673-3189011000-cb6443412eeab93a0039View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05p6-1293130000-0125e9496a958983ced2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f79-0089003000-7171bcd295e016d35513View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f79-2098000000-bd87b80b8474fd5a018bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f79-4096000000-444172d63fb8d749b0edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-054k-2039108000-0a21c70d846dbe9c27c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00to-4049001000-df262dbd2a9f32e11d0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fri-4269000000-52d7a1756fe50590933bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-4238319000-b05437790da4a4b652ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ou-3339112000-45ccef7f74aeb7778ca5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056u-9428100000-a0659a616488bcc37867View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056168
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098628
KNApSAcK IDNot Available
Chemspider ID74854525
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801878
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available