Showing metabocard for DG(14:1n5/0:0/20:3n6) (BMDB0096460)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:45:53 UTC
Update Date2020-04-22 18:58:16 UTC
BMDB IDBMDB0096460
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(14:1n5/0:0/20:3n6)
DescriptionDG(14:1n5/0:0/20:3n6) 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 (8Z,11Z,14Z)-icosa-8,11,14-trienoic acidHMDB
1-Myristoleoyl-3-homo-g-linolenoyl-sn-glycerolHMDB
Diacylglycerol(14:1n5/0:0/20:3n6)HMDB
Diacylglycerol(14:1W5/0:0/20:3W6)HMDB
DG(14:1/0:0/20:3)HMDB
DG(34:4)HMDB
DAG(14:1/0:0/20:3)HMDB
DAG(14:1W5/0:0/20:3W6)HMDB
DiglycerideHMDB
DAG(34:4)HMDB
DAG(14:1N5/0:0/20:3N6)HMDB
DiacylglycerolHMDB
Diacylglycerol(14:1/0:0/20:3)HMDB
DG(14:1W5/0:0/20:3W6)HMDB
1-(9Z-Tetradecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerolHMDB
Diacylglycerol(34:4)HMDB
DG(14:1n5/0:0/20:3n6)Lipid Annotator
Chemical FormulaC37H64O5
Average Molecular Weight588.914
Monoisotopic Molecular Weight588.475375161
IUPAC Name(2S)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Traditional Name(2S)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,19-20,23,25,35,38H,3-10,12,14-15,18,21-22,24,26-34H2,1-2H3/b13-11-,17-16-,20-19-,25-23-/t35-/m1/s1
InChI KeyLXAWSKNWHHKAKC-QFQPQIPXSA-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
logP9.45ALOGPS
logP11.44ChemAxon
logS-7.5ALOGPS
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 Count32ChemAxon
Refractivity181.37 m³·mol⁻¹ChemAxon
Polarizability74.66 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, Positivesplash10-0gx9-1594130000-d6222bad2b189d385948View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0fes-7974336000-3f65f6d694afcb923527View 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 ("DG(14:1n5/0:0/20:3n6),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, Positivesplash10-052r-1193050000-74d1e8f1931d1f5eefe1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bu9-2292020000-7f016140482414a4edc0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07cj-2590220000-1f68421a639f28143b15View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a70-0093020000-20cfba35715982718d2bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-1094000000-43554da7de68c614422aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3192000000-22a1964f484a1b8da87bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-7155590000-c8c724eef7918a9275cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06y2-5486930000-a31098ec36f673ec3c29View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pc1-9566300000-b9e9f5612153988ac23fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-4097070000-675f2a179dede220ace1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-4095010000-c8c25968a9e54dd438adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4395000000-bf2920005cb875be80dcView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056145
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098605
KNApSAcK IDNot Available
Chemspider ID74854503
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801855
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available