Showing metabocard for DG(20:3n9/0:0/18:2n6) (BMDB0096552)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:53:29 UTC
Update Date2020-04-22 18:58:51 UTC
BMDB IDBMDB0096552
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(20:3n9/0:0/18:2n6)
DescriptionDG(20:3n9/0:0/18:2n6) 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)-2-Hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoic acidHMDB
1-Meadoyl-3-linoleoyl-sn-glycerolHMDB
Diacylglycerol(20:3W9/0:0/18:2W6)HMDB
DG(20:3/0:0/18:2)HMDB
DG(20:3W9/0:0/18:2W6)HMDB
DAG(20:3W9/0:0/18:2W6)HMDB
DG(38:5)HMDB
DAG(38:5)HMDB
Diacylglycerol(20:3/0:0/18:2)HMDB
Diacylglycerol(20:3n9/0:0/18:2n6)HMDB
Diacylglycerol(38:5)HMDB
DiacylglycerolHMDB
DAG(20:3N9/0:0/18:2N6)HMDB
DAG(20:3/0:0/18:2)HMDB
1-(5Z,8Z,11Z-Eicosatrienoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerolHMDB
DiglycerideHMDB
DG(20:3n9/0:0/18:2n6)Lipid Annotator
Chemical FormulaC42H72O5
Average Molecular Weight657.033
Monoisotopic Molecular Weight656.537975418
IUPAC Name(2S)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Traditional Name(2S)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C42H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-40(43)38-46-41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19-20,22-23,25,29,31,40,43H,3-13,15,18,21,24,26-28,30,32-39H2,1-2H3/b16-14-,19-17-,22-20-,25-23-,31-29-/t40-/m0/s1
InChI KeyLCKIMUUJBGVENJ-WKTCBDTHSA-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
logP10.01ALOGPS
logP13.31ChemAxon
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 Count36ChemAxon
Refractivity205.49 m³·mol⁻¹ChemAxon
Polarizability84.23 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 (TMS_1_1) - 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(20:3n9/0:0/18:2n6),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a70-1098005000-e31cbc91cd28854c4fa4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06tr-2094110000-4673ec67a88a572f4688View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002s-0091230000-62bdc163aeb536cad669View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6u-0094002000-646b0d7936f76fbcbf72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a73-1095000000-f4d147ffb8798a6d07aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054x-3092000000-e136e399e8866d32f9d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-2019004000-06d5f9706be0bb6572aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ac1-5049000000-144705d38afd828d1454View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-4095000000-67c33d83e08b9d53fac1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2038049000-076a26ad6f605cb7f534View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06sr-2159031000-215a5bd956628e4b8553View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-2429000000-45e57076f090f39d1104View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056237
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098697
KNApSAcK IDNot Available
Chemspider ID74854587
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801940
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available