Showing metabocard for DG(16:1n7/0:0/20:2n6) (BMDB0096480)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:47:33 UTC
Update Date2020-04-22 18:58:24 UTC
BMDB IDBMDB0096480
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(16:1n7/0:0/20:2n6)
DescriptionDG(16:1n7/0:0/20:2n6) 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 (11Z,14Z)-icosa-11,14-dienoic acidHMDB
DiglycerideHMDB
DG(36:3)HMDB
DAG(36:3)HMDB
DAG(16:1/0:0/20:2)HMDB
DAG(16:1W7/0:0/20:2W6)HMDB
1-Palmitoleoyl-3-eicosadienoyl-sn-glycerolHMDB
Diacylglycerol(16:1W7/0:0/20:2W6)HMDB
DAG(16:1N7/0:0/20:2N6)HMDB
DG(16:1/0:0/20:2)HMDB
DG(16:1W7/0:0/20:2W6)HMDB
DiacylglycerolHMDB
Diacylglycerol(16:1n7/0:0/20:2n6)HMDB
Diacylglycerol(16:1/0:0/20:2)HMDB
1-(9Z-Hexadecenoyl)-3-(11Z,14Z-eicosadienoyl)-sn-glycerolHMDB
Diacylglycerol(36:3)HMDB
DG(16:1n7/0:0/20:2n6)Lipid Annotator
Chemical FormulaC39H70O5
Average Molecular Weight618.984
Monoisotopic Molecular Weight618.522325354
IUPAC Name(2S)-3-[(7Z)-hexadec-7-enoyloxy]-2-hydroxypropyl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name(2S)-3-[(7Z)-hexadec-7-enoyloxy]-2-hydroxypropyl (11Z,14Z)-icosa-11,14-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-36-37(40)35-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,21,23,37,40H,3-10,12,14-16,19-20,22,24-36H2,1-2H3/b13-11-,18-17-,23-21-/t37-/m1/s1
InChI KeyDASDYNLENMZSNH-HXXLSKFOSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as other hydroxyeicosapolyenoic acids. These are hydroxyeicosapolyenoic acids which do not belong to the Hydroxyeicosapentaenoic acids, the Hydroxyeicosatetraenoic acids, or the Hydroxyeicosatrienoic acids.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassEicosanoids
Direct ParentOther hydroxyeicosapolyenoic acids
Alternative Parents
Substituents
  • Hydroxyeicosapolyenoic acid
  • 1,3-acyl-sn-glycerol
  • Diacylglycerol
  • Diradylglycerol
  • Fatty acid ester
  • Glycerolipid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • 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
logP10.08ALOGPS
logP12.7ChemAxon
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 Count35ChemAxon
Refractivity189.45 m³·mol⁻¹ChemAxon
Polarizability80.22 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, Positivesplash10-0np1-0396140000-0f1a60434f9f7465a575View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-009i-6493326000-93bd7acea8251b3c1c69View 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 (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(16:1n7/0:0/20:2n6),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a70-1096023000-9c1f08ce41afe3664a4bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0551-2194010000-d16f670d66c5b7e3499aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002k-1290320000-d48f8b645637958756a8View 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-fd4b0fcf485da190094eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-066r-2029016000-65e86593b9b639e1ab9bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00rj-5079001000-0dab9dab35501a79c304View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-4295000000-c1eedc196ddbed13c441View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-3257519000-64ded12b4c44a0786f71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0iml-3296703000-bc4aeb9a398a6a8fea87View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9648200000-4d25e016a68bd70fc81fView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056165
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098625
KNApSAcK IDNot Available
Chemspider ID74854522
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801875
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available