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Showing Compound DG(16:1(9Z)/18:3(6Z,9Z,12Z)/0:0) (FDB024327)

Record Information
Version1.0
Creation date2011-09-21 00:42:53 UTC
Update date2016-06-28 20:15:07 UTC
Primary IDFDB024327
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDG(16:1(9Z)/18:3(6Z,9Z,12Z)/0:0)
DescriptionDG(16:1(9Z)/18:3(6Z,9Z,12Z)/0:0) 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. DG(16:1(9Z)/18:3(6Z,9Z,12Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1-palmitoleoyl-2-g-linolenoyl-sn-glycerolhmdb
1-palmitoleoyl-2-gamma-linolenoyl-sn-glycerolhmdb
DAG(16:1/18:3)HMDB
DAG(16:1n7/18:3n6)hmdb
DAG(16:1w7/18:3w6)hmdb
DG(16:1/18:3)HMDB
DG(16:1n7/18:3n6)hmdb
DG(16:1w7/18:3w6)hmdb
Diacylglycerol(16:1/18:3)HMDB
Diacylglycerol(16:1n7/18:3n6)hmdb
Diacylglycerol(16:1w7/18:3w6)hmdb
Predicted Properties
PropertyValueSource
Water Solubility1.9e-05 g/LALOGPS
logP9.39ALOGPS
logP11.44ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity181.37 m³·mol⁻¹ChemAxon
Polarizability74.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC37H64O5
IUPAC name(2S)-1-(hexadec-9-enoyloxy)-3-hydroxypropan-2-yl octadeca-6,9,12-trienoate
InChI IdentifierInChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,22,24,35,38H,3-10,12,15,19-21,23,25-34H2,1-2H3/t35-/m0/s1
InChI KeyALRUJMSZDYDUJX-DHUJRADRSA-N
Isomeric SMILES[H][C@](CO)(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCC=CCC=CCC=CCCCCC
Average Molecular Weight588.9011
Monoisotopic Molecular Weight588.475375158
Classification
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
  • 1,2-acyl-sn-glycerol
  • Diacylglycerol
  • Diradylglycerol
  • Fatty acid ester
  • Glycerolipid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
SpectraNot Available
ChemSpider ID24765943
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID53478038
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB07133
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Pancreatic triacylglycerol lipasePNLIPP16233
Hepatic triacylglycerol lipaseLIPCP11150
Inactive pancreatic lipase-related protein 1PNLIPRP1P54315
Patatin-like phospholipase domain-containing protein 3PNPLA3Q9NST1
Gastric triacylglycerol lipaseLIPFP07098
Endothelial lipaseLIPGQ9Y5X9
Diacylglycerol O-acyltransferase 1DGAT1O75907
Pancreatic lipase-related protein 2PNLIPRP2P54317
Lipoprotein lipaseLPLP06858
2-acylglycerol O-acyltransferase 2MOGAT2Q3SYC2
Patatin-like phospholipase domain-containing protein 4PNPLA4P41247
Diacylglycerol O-acyltransferase 2DGAT2Q96PD7
2-acylglycerol O-acyltransferase 1MOGAT1Q96PD6
2-acylglycerol O-acyltransferase 3MOGAT3Q86VF5
Patatin-like phospholipase domain-containing protein 2PNPLA2Q96AD5
Pancreatic lipase-related protein 3PNLIPRP3Q17RR3
Choline-phosphate cytidylyltransferase APCYT1AP49585
Acyl-CoA wax alcohol acyltransferase 2AWAT2Q6E213
Acyl-CoA wax alcohol acyltransferase 1AWAT1Q58HT5
Galactosylceramide sulfotransferaseGAL3ST1Q99999
Phosphatidate cytidylyltransferase 2CDS2O95674
Phosphatidylcholine:ceramide cholinephosphotransferase 2SGMS2Q8NHU3
Phosphatidylcholine:ceramide cholinephosphotransferase 1SGMS1Q86VZ5
Diacylglycerol O-acyltransferase 2-like protein 6DGAT2L6Q6ZPD8
Putative diacylglycerol O-acyltransferase 2-like protein 7DGAT2L7Q6IED9
CDC42 binding protein kinase beta (DMPK-like)CDC42BPBA9JR72
Kinase suppressor of Ras 2KSR2Q6VAB6
Tensin-like C1 domain-containing phosphataseTENC1Q63HR2
Kinase suppressor of Ras 1KSR1Q8IVT5
CDC42-binding protein kinase betaCDC42BPAQ8IWQ7
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference