Showing metabocard for DG(16:1n7/0:0/18:4n3) (BMDB0096487)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:48:09 UTC
Update Date2020-04-22 18:58:26 UTC
BMDB IDBMDB0096487
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(16:1n7/0:0/18:4n3)
DescriptionDG(16:1n7/0:0/18:4n3) 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)-3-[(7Z)-Hexadec-7-enoyloxy]-2-hydroxypropyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acidHMDB
Diacylglycerol(34:5)HMDB
DAG(16:1/0:0/18:4)HMDB
Diacylglycerol(16:1/0:0/18:4)HMDB
1-Palmitoleoyl-3-stearidonoyl-sn-glycerolHMDB
DG(34:5)HMDB
Diacylglycerol(16:1W7/0:0/18:4W3)HMDB
DAG(34:5)HMDB
DiglycerideHMDB
DG(16:1/0:0/18:4)HMDB
DAG(16:1W7/0:0/18:4W3)HMDB
DAG(16:1N7/0:0/18:4N3)HMDB
DiacylglycerolHMDB
Diacylglycerol(16:1n7/0:0/18:4n3)HMDB
1-(9Z-Hexadecenoyl)-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycerolHMDB
DG(16:1W7/0:0/18:4W3)HMDB
DG(16:1n7/0:0/18:4n3)Lipid Annotator
Chemical FormulaC37H62O5
Average Molecular Weight586.898
Monoisotopic Molecular Weight586.459725096
IUPAC Name(2R)-3-[(7Z)-hexadec-7-enoyloxy]-2-hydroxypropyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Traditional Name(2R)-3-[(7Z)-hexadec-7-enoyloxy]-2-hydroxypropyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCC\C=C/CCCCCCCC)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C37H62O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-22,24,35,38H,3-4,6,8-10,12,14-16,20,23,25-34H2,1-2H3/b7-5-,13-11-,18-17-,21-19-,24-22-/t35-/m1/s1
InChI KeyVYLJZDXZFIVJRB-YIKUJCTKSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassLineolic acids and derivatives
Direct ParentLineolic acids and derivatives
Alternative Parents
Substituents
  • Octadecanoid
  • 1,3-acyl-sn-glycerol
  • Diacylglycerol
  • Diradylglycerol
  • Fatty acid ester
  • Glycerolipid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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
logP8.77ALOGPS
logP11.08ChemAxon
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 Count31ChemAxon
Refractivity182.48 m³·mol⁻¹ChemAxon
Polarizability73.31 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, Positivesplash10-053i-1495010000-4982e7d4578cf64ea4ffView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-052u-6694103000-9b71c95f14d28bea57e5View 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(16:1n7/0:0/18:4n3),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-1095050000-ab8c7be2a1155141b98cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-2193010000-6e4511938a0659a313b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ap0-1291110000-d41fe8556b2dabd8ffe6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0kbr-0091010000-cd6dd6c10b3707438513View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pdr-1090000000-457accbc710d569ef4f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pdr-2090000000-695c2f7a77eeebe0721dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1037090000-7c7105d454321f09e462View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-100r-2159050000-b24dcf3f3dfb17345122View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-3489000000-741ad7e7325bfe4de7bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-053i-2069080000-457b84c0abacae3edc6bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abi-5095000000-36cd65af8368fbf6a421View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pdi-3190000000-083c6f56e3cd64a66edcView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056172
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098632
KNApSAcK IDNot Available
Chemspider ID74854529
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801882
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available