Record Information
Version1.0
Creation date2019-08-09 21:52:23 UTC
Update date2020-04-06 23:40:29 UTC
Primary IDFDB065776
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDG(17:0/i-18:0/0:0)
DescriptionDG(17:0/i-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(17:0/i-18:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
1-margaroyl-2-isooctadecanoyl-sn-glycerolLipid Annotator, HMDB
Diacylglycerol(17:0/i-18:0)Lipid Annotator, HMDB
Diacylglycerol(35:0)Lipid Annotator, HMDB
DAG(35:0)Lipid Annotator, HMDB
DG(17:0/i-18:0/0:0)Lipid Annotator
DiglycerideLipid Annotator, HMDB
DG(17:0/i-18:0)Lipid Annotator, HMDB
DAG(17:0/i-18:0)Lipid Annotator, HMDB
DG(35:0)Lipid Annotator, HMDB
1-heptadecanoyl-2-isooctadecanoyl-sn-glycerolLipid Annotator, HMDB
DiacylglycerolLipid Annotator, HMDB
Predicted Properties
PropertyValueSource
Water Solubility1.8e-05 g/LALOGPS
logP10.13ALOGPS
logP13.18ChemAxon
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 Count36ChemAxon
Refractivity181.45 m³·mol⁻¹ChemAxon
Polarizability80.95 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC38H74O5
IUPAC name(2S)-1-(heptadecanoyloxy)-3-hydroxypropan-2-yl 16-methylheptadecanoate
InChI IdentifierInChI=1S/C38H74O5/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-31-37(40)42-34-36(33-39)43-38(41)32-29-26-23-20-17-14-13-15-18-21-24-27-30-35(2)3/h35-36,39H,4-34H2,1-3H3/t36-/m0/s1
InChI KeyIHWFCWTVEPFSQX-BHVANESWSA-N
Isomeric SMILES[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC(C)C
Average Molecular Weight611.005
Monoisotopic Molecular Weight610.553625483
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 DescriptorsNot Available
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

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(17:0/i-18:0/0:0), 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0gkj-9883102000-3542a2f9a5382f8629f0Spectrum
Predicted GC-MSDG(17:0/i-18:0/0:0), TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDG(17:0/i-18:0/0:0), "DG(17:0/i-18:0/0:0),1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000009000-87d47f0705e59e115454Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-0009031000-5d7edc8560e9b3d6e651Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-0009003000-09adcd0ee2f6b4ed1468Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000009000-ec6802ffe9202cb49a7aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000009000-ec6802ffe9202cb49a7aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dk-0009000000-b82e1b354e60ab686c2eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02tc-3196014000-f059649e416c571c3b04Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-016u-5394010000-b1fe4929375750b30cb4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9321000000-283e1e3db7010322bb09Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0api-1093005000-996d1b17cf8f979e1e21Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2093000000-5f9b4b3c7ee62c6b4129Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-1190000000-4e5a31e1a69763f53f1fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000009000-57b429d6298432dc9bc8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-0009031000-ce50a5d144accac0a558Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-0009003000-0df5141f500e74d2fc9aSpectrum
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