Showing metabocard for DG(18:1n7/0:0/20:3n9) (BMDB0096495)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:48:47 UTC
Update Date2020-04-22 18:58:29 UTC
BMDB IDBMDB0096495
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(18:1n7/0:0/20:3n9)
DescriptionDG(18:1n7/0:0/20:3n9) 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-[(11Z)-octadec-11-enoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoic acidHMDB
DG(18:1W7/0:0/20:3W9)HMDB
1-Vaccenoyl-3-meadoyl-sn-glycerolHMDB
DG(18:1/0:0/20:3)HMDB
Diacylglycerol(18:1n7/0:0/20:3n9)HMDB
DAG(18:1W7/0:0/20:3W9)HMDB
DG(38:4)HMDB
DAG(18:1/0:0/20:3)HMDB
DAG(38:4)HMDB
Diacylglycerol(18:1/0:0/20:3)HMDB
DiacylglycerolHMDB
Diacylglycerol(18:1W7/0:0/20:3W9)HMDB
DiglycerideHMDB
Diacylglycerol(38:4)HMDB
1-(11Z-Octadecenoyl)-3-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycerolHMDB
DAG(18:1N7/0:0/20:3N9)HMDB
DG(18:1n7/0:0/20:3n9)Lipid Annotator
Chemical FormulaC41H72O5
Average Molecular Weight645.022
Monoisotopic Molecular Weight644.537975418
IUPAC Name(2R)-2-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Traditional Name(2R)-2-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCC\C=C/CCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-38-39(42)37-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16-17,19,22,24,28,30,39,42H,3-13,15,18,20-21,23,25-27,29,31-38H2,1-2H3/b16-14-,19-17-,24-22-,30-28-/t39-/m1/s1
InChI KeyAOJHJOJGZVBHGF-ZQTJDSEGSA-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
logP10.16ALOGPS
logP13.22ChemAxon
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
Refractivity199.77 m³·mol⁻¹ChemAxon
Polarizability83.52 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(18:1n7/0:0/20:3n9),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ks-1097005000-f0acbb933cb892a80219View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-2094111000-15f1d73c329436bd11d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00rj-0090120000-9472b36f687285b8cfcdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0buc-0094002000-990f00d4bf828b6e39c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bu9-1094000000-752654ee98826df1d4eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bu9-3092000000-1ec34b79c28e59d01d3cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1049037000-b073f855d189540d1698View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06sr-5279021000-a5d3c00466d7f9138a4cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-3329010000-aab8a8546643a4a83428View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06r6-2029005000-829580d5f16930b61583View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05g0-5059000000-b3313c54e4b9cbb49ab3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bu0-4195000000-da3e45ff2978a5ee75a4View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056180
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098640
KNApSAcK IDNot Available
Chemspider ID74854535
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801889
PDB IDNot Available
ChEBI ID171227
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available