Showing metabocard for TG(16:1(9Z)/14:0/18:1(9Z)) (BMDB0096923)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:24:14 UTC
Update Date2020-05-11 19:23:03 UTC
BMDB IDBMDB0096923
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:1(9Z)/14:0/18:1(9Z))
DescriptionTG(16:1(9Z)/14:0/18:1(9Z)) 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(16:1(9Z)/14:0/18:1(9Z)) is made up of one 9Z-hexadecenoyl(R1), one tetradecanoyl(R2), and one 9Z-octadecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Palmitoleoyl-2-myristoyl-3-oleoyl-glycerolHMDB
TAG(16:1/14:0/18:1)HMDB
TAG(16:1n7/14:0/18:1n9)HMDB
TAG(16:1W7/14:0/18:1W9)HMDB
TAG(48:2)HMDB
TG(16:1/14:0/18:1)HMDB
TG(16:1n7/14:0/18:1n9)HMDB
TG(16:1W7/14:0/18:1W9)HMDB
TG(48:2)HMDB
Tracylglycerol(16:1/14:0/18:1)HMDB
Tracylglycerol(16:1n7/14:0/18:1n9)HMDB
Tracylglycerol(16:1W7/14:0/18:1W9)HMDB
Tracylglycerol(48:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-(9Z-Hexadecenoyl)-2-tetradecanoyl-3-(9Z-octadecenoyl)-glycerolHMDB
TG(16:1(9Z)/14:0/18:1(9Z))Lipid Annotator
Chemical FormulaC51H94O6
Average Molecular Weight803.307
Monoisotopic Molecular Weight802.705040747
IUPAC Name(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(tetradecanoyloxy)propyl (9Z)-octadec-9-enoate
Traditional Name(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(tetradecanoyloxy)propyl (9Z)-octadec-9-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-24-25-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-28-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h20,23-25,48H,4-19,21-22,26-47H2,1-3H3/b23-20-,25-24-/t48-/m0/s1
InChI KeyKIFHLTOCILBBRR-SWKFLNMBSA-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 DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.67ALOGPS
logP18.2ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity243.52 m³·mol⁻¹ChemAxon
Polarizability105.76 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, Positivesplash10-00di-0000000090-1a2c7f604b4e2f3779beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-1a2c7f604b4e2f3779beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fmj-0000090020-382fe19aaa67aa8556bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0w39-0090010010-487b0b26a6e64ae82a0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w39-0090000000-9f744c9a224105552670View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pei-2090000000-b535f00c544b9c3c2d9eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ufr-3360083490-9e217b5796b27e44a75bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bt9-9230012400-56d04643ecbc61e96fe0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dl-3590022000-79a2e5658ae6cb33e917View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090050050-0b9c272dadf044195d87View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-0091010000-2fb171e2b02a777dc54fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfr-1091000000-352d55dc8b9eeb2eccfcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-9450e85f6fd08a5bddb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-9450e85f6fd08a5bddb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fmj-0010090020-ada9495637d00d2fd548View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-13192ff05e7cb7e0e213View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-13192ff05e7cb7e0e213View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000090-13192ff05e7cb7e0e213View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-d007c816adbfb2fac0c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-d007c816adbfb2fac0c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14k0-0040090040-304b199a5e6e473ec267View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen Locations
  • All Tissues
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
All TissuesExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0010421
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027572
KNApSAcK IDNot Available
Chemspider ID24768196
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480486
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available