Showing metabocard for DG(14:1n5/0:0/18:3n6) (BMDB0096458)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:45:43 UTC
Update Date2020-04-22 18:58:15 UTC
BMDB IDBMDB0096458
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(14:1n5/0:0/18:3n6)
DescriptionDG(14:1n5/0:0/18:3n6) 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)-2-Hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acidHMDB
DG(32:4)HMDB
1-Myristoleoyl-3-g-linolenoyl-sn-glycerolHMDB
DiglycerideHMDB
Diacylglycerol(32:4)HMDB
DAG(14:1/0:0/18:3)HMDB
Diacylglycerol(14:1W5/0:0/18:3W6)HMDB
DAG(14:1W5/0:0/18:3W6)HMDB
DAG(32:4)HMDB
DAG(14:1N5/0:0/18:3N6)HMDB
DiacylglycerolHMDB
DG(14:1W5/0:0/18:3W6)HMDB
Diacylglycerol(14:1/0:0/18:3)HMDB
Diacylglycerol(14:1n5/0:0/18:3n6)HMDB
1-(9Z-Tetradecenoyl)-3-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycerolHMDB
DG(14:1/0:0/18:3)HMDB
DG(14:1n5/0:0/18:3n6)Lipid Annotator
Chemical FormulaC35H60O5
Average Molecular Weight560.86
Monoisotopic Molecular Weight560.444075032
IUPAC Name(2S)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Traditional Name(2S)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C35H60O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-32-33(36)31-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,20-23,33,36H,3-10,12,14-15,18-19,24-32H2,1-2H3/b13-11-,17-16-,22-20-,23-21-/t33-/m1/s1
InChI KeyOCHGOTSBZBAXRP-PCYJZPBMSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassLineolic acids and derivatives
Direct ParentLineolic acids and derivatives
Alternative Parents
Substituents
  • Octadecanoid
  • 1,3-acyl-sn-glycerol
  • Diacylglycerol
  • Diradylglycerol
  • Fatty acid ester
  • Glycerolipid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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
logP8.84ALOGPS
logP10.56ChemAxon
logS-7.3ALOGPS
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 Count30ChemAxon
Refractivity172.17 m³·mol⁻¹ChemAxon
Polarizability70.36 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, Positivesplash10-0gx0-1493220000-3e2103b3829563c889d3View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-001l-7985254000-ac4593ce5cb1d0ce066cView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(14:1n5/0:0/18:3n6),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, Positivesplash10-08fr-1092040000-c2a71604f325f8b5eee5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ce9-2293110000-6f664b59a3d0efd99e87View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02u0-2590310000-545fa3c0e05f7549191fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0090010000-330e5fcfd03721dcfa17View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-1090000000-6a77c4db7c25e87f694bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-2190000000-3f04ddef534897b4f03dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a59-3094050000-d445dc716c34483553e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-4093000000-d3780bf1467c25b9f11cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-2290000000-32a35ef5caa069f7ad8dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-5255490000-c616d29acc7aa3f0f582View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4u-9384420000-d2e19d10220c054a2fccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kcv-9452400000-6197003b10b4ea96f152View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056143
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098603
KNApSAcK IDNot Available
Chemspider ID74854501
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801853
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available