Showing metabocard for DG(14:1n5/0:0/20:5n3) (BMDB0096468)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:46:35 UTC
Update Date2020-04-22 18:58:19 UTC
BMDB IDBMDB0096468
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(14:1n5/0:0/20:5n3)
DescriptionDG(14:1n5/0:0/20:5n3) 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
(2R)-2-Hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (5Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acidHMDB
DG(34:6)HMDB
DG(14:1W5/0:0/20:5W3)HMDB
DAG(14:1W5/0:0/20:5W3)HMDB
DAG(14:1/0:0/20:5)HMDB
DAG(34:6)HMDB
Diacylglycerol(34:6)HMDB
Diacylglycerol(14:1W5/0:0/20:5W3)HMDB
Diacylglycerol(14:1/0:0/20:5)HMDB
DAG(14:1N5/0:0/20:5N3)HMDB
DiacylglycerolHMDB
DG(14:1/0:0/20:5)HMDB
1-Myristoleoyl-3-eicosapentaenoyl-sn-glycerolHMDB
Diacylglycerol(14:1n5/0:0/20:5n3)HMDB
1-(9Z-Tetradecenoyl)-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerolHMDB
DiglycerideHMDB
DG(14:1n5/0:0/20:5n3)Lipid Annotator
Chemical FormulaC37H60O5
Average Molecular Weight584.882
Monoisotopic Molecular Weight584.444075032
IUPAC Name(2R)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Traditional Name(2R)-2-hydroxy-3-[(5Z)-tetradec-5-enoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCC\C=C/CCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C37H60O5/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/h5,7,11,13,16-17,19-20,23-26,35,38H,3-4,6,8-10,12,14-15,18,21-22,27-34H2,1-2H3/b7-5-,13-11-,17-16-,20-19-,25-23-,26-24-/t35-/m1/s1
InChI KeyYHVUZLLJEYOJSI-JQCLMQSSSA-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
logP8.25ALOGPS
logP10.72ChemAxon
logS-7.4ALOGPS
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
Refractivity183.6 m³·mol⁻¹ChemAxon
Polarizability72.14 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, Positivesplash10-0pe9-1393010000-1a07e478a5bba04f9c9eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0083-6794304000-850a74f8c9e27c44b01eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(14:1n5/0:0/20:5n3),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-1093040000-5cbd3a1a84d1e2d8c12aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2292010000-df8a272de0c463d5eb63View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ap3-2590210000-f0d5b5ea148160971ce9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0kcr-0093020000-92dedf3801cfe5dc1b00View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pe9-1093000000-e5ea146a3ff95221089dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pe9-3192000000-e290e6f12ab252977a59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-1035190000-728210ca6a085b6895e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0570-2289040000-bd8b608cb530fb8f2269View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00or-2559120000-9b253d0f2367a743debfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-053r-4097050000-2de461dd02181626496bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a59-4093000000-bd25d332cf83214c1e95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pdi-3392000000-c7488c59caa0b424a9f1View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056153
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098613
KNApSAcK IDNot Available
Chemspider ID74854511
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801863
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available