Showing metabocard for DG(15:0/0:0/20:3n9) (BMDB0096307)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:33:17 UTC
Update Date2020-04-22 18:57:18 UTC
BMDB IDBMDB0096307
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(15:0/0:0/20:3n9)
DescriptionDG(15:0/0:0/20:3n9) 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-(pentadecanoyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoic acidHMDB
DAG(35:3)HMDB
DG(15:0/0:0/20:3W9)HMDB
DAG(15:0/0:0/20:3N9)HMDB
Diacylglycerol(35:3)HMDB
DG(35:3)HMDB
DiglycerideHMDB
Diacylglycerol(15:0/0:0/20:3W9)HMDB
DAG(15:0/0:0/20:3W9)HMDB
1-Pentadecanoyl-3-meadoyl-sn-glycerolHMDB
Diacylglycerol(15:0/0:0/20:3)HMDB
DiacylglycerolHMDB
DAG(15:0/0:0/20:3)HMDB
DG(15:0/0:0/20:3)HMDB
1-Pentadecanoyl-3-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycerolHMDB
Diacylglycerol(15:0/0:0/20:3n9)HMDB
DG(15:0/0:0/20:3n9)Lipid Annotator
Chemical FormulaC38H68O5
Average Molecular Weight604.957
Monoisotopic Molecular Weight604.50667529
IUPAC Name(2R)-2-hydroxy-3-(pentadecanoyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Traditional Name(2R)-2-hydroxy-3-(pentadecanoyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C38H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(41)43-35-36(39)34-42-37(40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,20-21,25,27,36,39H,3-16,19,22-24,26,28-35H2,1-2H3/b18-17-,21-20-,27-25-/t36-/m1/s1
InChI KeyUZWSOQJDCMMJRF-NLMUWFDISA-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
logP10.02ALOGPS
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
Polarizability78.53 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 (1 TMS) - 70eV, Positivesplash10-01w1-6394336000-9eb66225563616977350View 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(15:0/0:0/20:3n9),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-1093012000-076d1b830b907261f768View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01rb-2192010000-2318ce5d14accd992aacView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-003b-2490220000-1d430153d06496e409caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pic-0094002000-6f356551110dd31381fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abl-1094000000-164ba16c5c26dd7ca45dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-059f-3192000000-8132318db4ebaeed7004View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1068019000-5138b74aed76c84e84ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fv-5094001000-ddf9495f6cf6274e6ad8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4296000000-da3f33be67128f7d321fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3076159000-39f82bedba403fd9251dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q0-7198040000-b326f907911672eb7a53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-7369100000-1f163e9fc28c2e0ad247View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055992
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098453
KNApSAcK IDNot Available
Chemspider ID74854365
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801719
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available