Showing metabocard for DG(16:1n7/0:0/18:2n6) (BMDB0096478)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:47:24 UTC
Update Date2020-04-22 18:58:23 UTC
BMDB IDBMDB0096478
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(16:1n7/0:0/18:2n6)
DescriptionDG(16:1n7/0:0/18:2n6) 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 (9Z,12Z)-nonadeca-9,12-dienoic acidHMDB
DiglycerideHMDB
Diacylglycerol(34:3)HMDB
1-Palmitoleoyl-3-linoleoyl-sn-glycerolHMDB
Diacylglycerol(16:1n7/0:0/18:2n6)HMDB
DAG(16:1N7/0:0/18:2N6)HMDB
DAG(16:1/0:0/18:2)HMDB
Diacylglycerol(16:1W7/0:0/18:2W6)HMDB
Diacylglycerol(16:1/0:0/18:2)HMDB
DAG(34:3)HMDB
DAG(16:1W7/0:0/18:2W6)HMDB
DiacylglycerolHMDB
DG(34:3)HMDB
DG(16:1W7/0:0/18:2W6)HMDB
1-(9Z-Hexadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerolHMDB
DG(16:1/0:0/18:2)HMDB
DG(16:1n7/0:0/18:2n6)Lipid Annotator
Chemical FormulaC38H68O5
Average Molecular Weight604.957
Monoisotopic Molecular Weight604.50667529
IUPAC Name(2S)-3-[(7Z)-hexadec-7-enoyloxy]-2-hydroxypropyl (9Z,12Z)-nonadeca-9,12-dienoate
Traditional Name(2S)-3-[(7Z)-hexadec-7-enoyloxy]-2-hydroxypropyl (9Z,12Z)-nonadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCCC)COC(=O)CCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C38H68O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(41)43-35-36(39)34-42-37(40)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h13,15,18-20,22,36,39H,3-12,14,16-17,21,23-35H2,1-2H3/b15-13-,19-18-,22-20-/t36-/m1/s1
InChI KeyXVMODRSDRHLTLH-VHRLDRITSA-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
logP9.94ALOGPS
logP12.25ChemAxon
logS-7.7ALOGPS
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 Count34ChemAxon
Refractivity184.85 m³·mol⁻¹ChemAxon
Polarizability78.15 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, Positivesplash10-0pds-0296140000-94fee92e02874ce08f91View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-06tr-5494326000-d5f281d1f918a5f04aacView 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(16:1n7/0:0/18:2n6),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a70-1095023000-ce98eb6f5be8a2028000View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0550-2093110000-587729bbd3a67fa2c92fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002k-1290320000-ffc5f538f07bc7b8f133View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ug3-0091001000-fa56c0aa7313fa3100bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f9f-1091000000-746f4714a993aafff7c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kbo-2090000000-016959f7a4073222d9aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2059017000-c595791e4f375da0f508View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ul3-5098001000-f031f4911456c9a0b790View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f96-2190000000-75109d594119b5daa97dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-3469538000-68283f44b344d245253aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0550-5697540000-cbeacd3a335a60696183View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9557100000-a306cb75f10778ac0fd5View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056163
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098623
KNApSAcK IDNot Available
Chemspider ID74854520
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801873
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available