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Showing Compound DG(18:0/18:0/0:0) (FDB024352)

Record Information
Version1.0
Creation date2011-09-21 00:43:10 UTC
Update date2020-04-06 23:43:25 UTC
Primary IDFDB024352
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDG(18:0/18:0/0:0)
DescriptionDG(18:0/18:0/0:0) 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(18:0/18:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(-)-(S)-Glycerin-1,2-distearatHMDB
(2S)-1,2-Bis-O-stearylglycerolHMDB
(2S)-3-Hydroxypropane-1,2-diyl distearoateHMDB
(S)-(-)-1,2-Distearoyl-sn-glycerolHMDB
(S)-1,2-DioctadecanoylglycerolHMDB
(S)-1,2-DistearoylglycerolHMDB
(S)-2,3-Bis-stearoyloxy-propan-1-olHMDB
1,2-Di-O-stearoyl-sn-glycerolHMDB
1,2-Distearoyl-sn-glycerolHMDB
Diacyl glycerolHMDB
(2S)-3-Hydroxypropane-1,2-diyl distearoic acidHMDB
DAG(36:0)HMDB
DAG(18:0/18:0)HMDB
Diacylglycerol(36:0)HMDB
Diacylglycerol(18:0/18:0)HMDB
DiglycerideHMDB
DG(18:0/18:0)HMDB
1,2-Distearoyl-rac-glycerolHMDB
DiacylglycerolHMDB
1,2-Dioctadecanoyl-rac-glycerolHMDB
DG(36:0)HMDB
DG(18:0/18:0/0:0)Lipid Annotator
1,2-Dioctadecanoyl-sn-glycerolChEBI
1,2-distearoyl-rac-glycerolhmdb
Predicted Properties
PropertyValueSource
Water Solubility1.7e-05 g/LALOGPS
logP10.36ALOGPS
logP13.78ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count38ChemAxon
Refractivity186.1 m³·mol⁻¹ChemAxon
Polarizability83.2 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC39H76O5
IUPAC name(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl octadecanoate
InChI IdentifierInChI=1S/C39H76O5/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/h37,40H,3-36H2,1-2H3/t37-/m0/s1
InChI KeyUHUSDOQQWJGJQS-QNGWXLTQSA-N
Isomeric SMILES[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
Average Molecular Weight625.0177
Monoisotopic Molecular Weight624.569275542
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
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
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
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDG(18:0/18:0/0:0), 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03dr-5151956000-f3cfe411b34b1c221b64Spectrum
Predicted GC-MSDG(18:0/18:0/0:0), TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDG(18:0/18:0/0:0), "DG(18:0/18:0/0:0),1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 22V, positivesplash10-0a4i-0000009000-8e2b49808d5e3ba8021b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 29V, positivesplash10-0a4i-7440009000-7ae5fe88175fdeb6fb5f2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 37V, positivesplash10-0a5a-9310001000-85fce82520a3cc11397a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 52V, positivesplash10-0ac1-9100000000-a1f2263667fdc881e94c2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 59V, positivesplash10-0ac1-9100000000-3d9ba6996495929e12f12020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000009000-b7a4da88d31b5bcc2c452017-10-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-0009009000-1ba3fc9d6773d912e0ef2017-10-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0009009000-e19946aa33b3b6470f092017-10-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05r3-1049008000-49dcad482d1f6cdbdb6c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066u-3197102000-2f093b5f0a07bfed3cb42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0693-9373000000-93a030c229e94346a6e12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00e9-1054009000-050434164c58cd42a01a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-2095001000-85b9d03fc704e33c4ca12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-1091000000-17b8d9f52bf6076415d62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000009000-4f85695573a777cd0fb72021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-0008009000-7bc5dee7fe55e1f720472021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0008009000-0348034e2d9f82dbea4a2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000009000-0c5603e78a419f79d9c22021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000009000-0c5603e78a419f79d9c22021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0009001000-1fc1ebe517eccab43dab2021-09-25View Spectrum
NMRNot Available
ChemSpider ID7822655
ChEMBL IDNot Available
KEGG Compound IDC00165
Pubchem Compound ID9543705
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB07158
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDDGA
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
Lysosomal acid lipase/cholesteryl ester hydrolaseLIPAP38571
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