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Showing Compound TG(18:1(9Z)/18:1(9Z)/18:0) (FDB094045)

Record Information
Version1.0
Creation date2019-10-22 17:29:12 UTC
Update date2025-11-19 03:06:52 UTC
Primary IDFDB094045
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTG(18:1(9Z)/18:1(9Z)/18:0)
DescriptionTG(18:1(9Z)/18:1(9Z)/18:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(18:1(9Z)/18:1(9Z)/18:0) is made up of one 9Z-octadecenoyl(R1), one 9Z-octadecenoyl(R2), and one octadecanoyl(R3).
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1-Octadecanoyl-2,3-bis[(9Z)-octadecenoyl]-sn-glycerolChEBI
1-Octadecanoyl-2,3-di-(9Z-octadecenoyl)-sn-glycerolChEBI
1-Stearoyl-2,3-dioleoyl-sn-glycerolChEBI
1-Stearoyl-2-oleoyl-3-oleoyl-glycerolChEBI
TAG(18:0/18:1/18:1)ChEBI
TAG(18:0/18:1n9/18:1n9)ChEBI
TAG(18:0/18:1W9/18:1W9)ChEBI
TAG(54:2)ChEBI
TG(18:0/18:1(9Z)/18:1(9Z))ChEBI
TG(18:0/18:1(9Z)/18:1(9Z))[iso3]ChEBI
TG(18:0/18:1/18:1)ChEBI
TG(18:0/18:1/18:1)[iso3]ChEBI
TG(18:0/18:1n9/18:1n9)ChEBI
TG(18:0/18:1W9/18:1W9)ChEBI
TG(54:2)ChEBI
Triacylglycerol(18:0/18:1/18:1)ChEBI
Triacylglycerol(18:0/18:1n9/18:1n9)ChEBI
Triacylglycerol(18:0/18:1W9/18:1W9)ChEBI
Triacylglycerol(54:2)ChEBI
1-oleoyl-2-oleoyl-3-stearoyl-glycerol SMPDB
TG(18:1/18:1/18:0) SMPDB
TG(18:1n9/18:1n9/18:0) SMPDB
TG(18:1w9/18:1w9/18:0) SMPDB
TG(54:2) SMPDB, ChEBI
Tag(18:1(9Z)/18:1(9Z)/18:0) SMPDB
Tag(18:1/18:1/18:0) SMPDB
Tag(18:1n9/18:1n9/18:0) SMPDB
Tag(18:1w9/18:1w9/18:0) SMPDB
Tag(54:2) SMPDB, ChEBI
Triacylglycerol(18:1(9Z)/18:1(9Z)/18:0) SMPDB
Triacylglycerol(18:1/18:1/18:0) SMPDB
Triacylglycerol(18:1n9/18:1n9/18:0) SMPDB
Triacylglycerol(18:1w9/18:1w9/18:0) SMPDB
Triacylglycerol(54:2) SMPDB, ChEBI
Triacylglycerol SMPDB, HMDB
TriglycerideSMPDB, HMDB
TG(18:1(9Z)/18:1(9Z)/18:0)SMPDB
Tracylglycerol(18:0/18:1/18:1)HMDB
Tracylglycerol(18:0/18:1n9/18:1n9)HMDB
Tracylglycerol(18:0/18:1W9/18:1W9)HMDB
Tracylglycerol(54:2)HMDB
Predicted Properties
PropertyValueSource
Water Solubility7.6e-06 g/LALOGPS
logP10.75ALOGPS
logP20.87ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity271.13 m³·mol⁻¹ChemAxon
Polarizability118.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC57H106O6
IUPAC name(2R)-1-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate
InChI IdentifierInChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,27-28,30,54H,4-24,26,29,31-53H2,1-3H3/b28-25-,30-27-/t54-/m0/s1
InChI KeyRYNHWWNZNIGDAQ-BMTCQUSZSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Average Molecular Weight887.4479
Monoisotopic Molecular Weight886.798941124
Classification
Description Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
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-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
ChemSpider ID7823132
ChEMBL IDNot Available
KEGG Compound IDC00422
Pubchem Compound ID16058372
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB0005403
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