Showing metabocard for TG(18:1(9Z)/16:0/18:1(9Z)) (BMDB0062079)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-06-25 21:49:05 UTC
Update Date2020-04-22 15:51:22 UTC
BMDB IDBMDB0062079
Secondary Accession Numbers
  • BMDB62079
Metabolite Identification
Common NameTG(18:1(9Z)/16:0/18:1(9Z))
DescriptionTG(18:1(9Z)/16:0/18:1(9Z)), also known as tag(18:1/16:0/18:1) or triacylglycerol(52:2), 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. TG(18:1(9Z)/16:0/18:1(9Z)) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,3-Di-(9Z)-octadecenoyl-2-hexadecanoylglycerolChEBI
2-(Palmitoyloxy)propane-1,3-diyl (9Z,9'z)bis-octadec-9-enoateChEBI
TAG(18:1/16:0/18:1)ChEBI
TAG(52:2)ChEBI
TG(18:1/16:0/18:1)ChEBI
TG(52:2)ChEBI
TG[18:1(Omega-9)/16:0/18:1(omega-9)]ChEBI
Triacylglycerol(18:1/16:0/18:1)ChEBI
Triacylglycerol(52:2)ChEBI
2-(Palmitoyloxy)propane-1,3-diyl (9Z,9'z)bis-octadec-9-enoic acidGenerator
1,3-Do-2PGHMDB
1,3-DioleoylpalmitoylglycerolHMDB
1-Palmitoyl-2,3-dioleoylglycerolHMDB
Tracylglycerol(52:2)HMDB
1-Oleoyl-2-palmitoyl-3-oleoyl-glycerolHMDB
TriglycerideHMDB
Tracylglycerol(18:1/16:0/18:1)HMDB
1-(9Z-Octadecenoyl)-2-hexadecanoyl-3-(9Z-octadecenoyl)-glycerolHMDB
TriacylglycerolHMDB
TG(18:1(9Z)/16:0/18:1(9Z))Lipid Annotator, ChEBI
1,3-Dioleoyl-2-palmitoylglycerolMeSH
Chemical FormulaC55H102O6
Average Molecular Weight859.3948
Monoisotopic Molecular Weight858.767640996
IUPAC Name2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate
Traditional Name2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26-
InChI KeyPPTGNVIVNZLPPS-LBXGSASVSA-N
Chemical Taxonomy
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
StatusDetected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP19.98Extrapolated
Predicted Properties
PropertyValueSource
logP10.74ALOGPS
logP19.98ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity261.93 m³·mol⁻¹ChemAxon
Polarizability114.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-2cd5fc1386d560f964faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-2cd5fc1386d560f964faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kdi-0000099070-29ccda405e42da9e348eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-d19de471e852da520bd5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-d19de471e852da520bd5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bb0-0090099090-07e91d5d2fe18c993ba1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-8124134fd02fc15952b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-8124134fd02fc15952b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000000090-8124134fd02fc15952b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-737f74f071afb11b73a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-737f74f071afb11b73a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kdi-0030099070-239560399f08435bbd08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090042070-a7b682bb95614b97aabfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0094010000-e700debbedeb0952cbc0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-2093010000-86fcca601ce8cba3966dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-5360042490-a848510c9c2a47489172View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0019-9260110500-deaf909067d4b1abecd6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-3392112100-41f5de783fadeef02bedView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
HMDB IDHMDB0049741
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13183955
PDB IDNot Available
ChEBI ID75846
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Mottram HR, Evershed RP: Elucidation of the composition of bovine milk fat triacylglycerols using high-performance liquid chromatography-atmospheric pressure chemical ionisation mass spectrometry. J Chromatogr A. 2001 Aug 17;926(2):239-53. [PubMed:11556330 ]