Record Information
Version1.0
Creation date2019-10-22 17:29:06 UTC
Update date2020-04-06 23:43:26 UTC
Primary IDFDB094043
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDG(18:1(9Z)/18:1(9Z)/0:0)
DescriptionDG(18:1(9Z)/18:1(9Z)/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(18:1(9Z)/18:1(9Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
1,2-Di-(9Z-octadecenoyl)-sn-glycerolChEBI
DG(18:1/18:1/0:0)ChEBI
sn-1,2-DioleinChEBI
sn-1,2-DioleoylglycerolChEBI
1,2-Dioleoyl-rac-glycerolHMDB
Di-oleoylglycerolHMDB
Glycerol dioleateHMDB
DioleinHMDB
DioleoylglycerolHMDB
1,2-DioleoylglycerolHMDB
Diacylglycerol(36:2)HMDB
DG(18:1/18:1)HMDB
DG(36:2)HMDB
DAG(36:2)HMDB
DiglycerideHMDB
Diacylglycerol(18:1/18:1)HMDB
DiacylglycerolHMDB
DAG(18:1/18:1)HMDB
1,2-Di(9Z-octadecenoyl)-rac-glycerolHMDB
(+--)-1,2-DioleoylglycerolHMDB
1,2-DioleinHMDB
9-Octadecenoic acid (9Z)-, 1-(hydroxymethyl)-1,2-ethanediyl esterHMDB
Glyceryl 1,2-dioleateHMDB
9-Octadecenoic acid (Z)-, 1-(hydroxymethyl)-1,2-ethanediyl esterHMDB
1,2-Glyceryl dioleateHMDB
(+--)-1,2-DioleinHMDB
1,2-Dioleoyl-DL-glycerolHMDB
9-Octadecenoic acid (9Z)-, 1,1'-(1-(hydroxymethyl)-1,2-ethanediyl) esterHMDB
9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriolHMDB
Oleic acid diglycerideHMDB
DG(18:1(9Z)/18:1(9Z)/0:0)Lipid Annotator
Predicted Properties
PropertyValueSource
Water Solubility1.3e-05 g/LALOGPS
logP10.26ALOGPS
logP13.06ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity188.34 m³·mol⁻¹ChemAxon
Polarizability80.99 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC39H72O5
IUPAC name(2S)-1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate
InChI IdentifierInChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-/t37-/m0/s1
InChI KeyAFSHUZFNMVJNKX-LLWMBOQKSA-N
Isomeric SMILES[H][C@](CO)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Average Molecular Weight620.986
Monoisotopic Molecular Weight620.537975414
Classification
Description Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,2-diacylglycerols
Alternative Parents
Substituents
  • 1,2-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
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
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDG(18:1(9Z)/18:1(9Z)/0:0), 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03dr-4351956000-02493870893e9eaf8021Spectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - n/a 43V, positivesplash10-0ufr-0025089000-86867947e5d654a1367eSpectrum
MS/MSLC-MS/MS Spectrum - n/a 43V, positivesplash10-014i-0092020000-48754474f83689f7da27Spectrum
MS/MSLC-MS/MS Spectrum - n/a 43V, positivesplash10-03dr-0009000000-38a71500caac14fe5e10Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 14V, positivesplash10-00di-0001009000-ad8aa7c4c14b2b4811f0Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 22V, positivesplash10-0079-0079007000-878059044a8b6bd25bbfSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 29V, positivesplash10-00kr-1389001000-88d226dc029ad1418f08Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 38V, positivesplash10-00ks-6965000000-0b86ba8ef5ef1cff8b10Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 45V, positivesplash10-00lj-8931000000-8dca4ecba590c00ca67eSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 53V, positivesplash10-00l2-9600000000-310135ebf19be0cf22fcSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 60V, positivesplash10-05o1-9500000000-c6cc9222e27414e1a8c3Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 68V, positivesplash10-05o1-9300000000-fbca81be56d5e04c9706Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 76V, positivesplash10-015a-9200000000-19fd61863fddb281d45eSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 91V, positivesplash10-067i-9100000000-d08d8fd7ca1191a0774fSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 115V, positivesplash10-067i-9000000000-b9daf31db2718f97206bSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 137V, positivesplash10-0690-9000000000-22a10438f123ad9c81c2Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 168V, positivesplash10-0690-9000000000-78e32b4bdcdd00b25bd7Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 199V, positivesplash10-0ar0-9000000000-6c348586c0b4d81be070Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 245V, positivesplash10-0ar0-9000000000-1e4a43dab5d1cc87b20aSpectrum
MS/MSLC-MS/MS Spectrum - n/a 43V, positivesplash10-0udr-0026069000-1d883e799bc5f0d1e2e1Spectrum
MS/MSLC-MS/MS Spectrum - n/a 43V, positivesplash10-014j-0970000000-3b55de48b23381fee738Spectrum
MS/MSLC-MS/MS Spectrum - n/a 43V, positivesplash10-00ds-0900000000-4e9641ccd9863ab49ac2Spectrum
MS/MSLC-MS/MS Spectrum - n/a 43V, positivesplash10-0002-3940000000-f7ed9cc10bd7a4729a0fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000009000-9185b686832caa4f55c4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-0009009000-33724f4f211af0262245Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0009009000-36758b4e03b2a3c426eaSpectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
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
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference