Showing metabocard for TG(16:1(9Z)/14:1(9Z)/18:3(9Z,12Z,15Z)) (BMDB0102683)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 03:55:58 UTC
Update Date2020-04-22 19:37:37 UTC
BMDB IDBMDB0102683
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:1(9Z)/14:1(9Z)/18:3(9Z,12Z,15Z))
DescriptionTG(16:1(9Z)/14:1(9Z)/18:3(9Z,12Z,15Z)) 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)/14:1(9Z)/18:3(9Z,12Z,15Z)) is made up of one 9Z-hexadecenoyl(R1), one 9Z-tetradecenoyl(R2), and one 9Z,12Z,15Z-octadecatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Hexadecenoyl)-2-(9Z-tetradecenoyl)-3-(9Z,12Z,15Z-octadeatrienoyl)-glycerolHMDB
1-Palmitoleoyl-2-myristoleoyl-3-a-linolenoyl-glycerolHMDB
TAG(16:1/14:1/18:3)HMDB
TAG(48:5)HMDB
TG(16:1/14:1/18:3)HMDB
TG(48:5)HMDB
Tracylglycerol(16:1/14:1/18:3)HMDB
Tracylglycerol(48:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(16:1(9Z)/14:1(9Z)/18:3(9Z,12Z,15Z))Lipid Annotator
Chemical FormulaC51H88O6
Average Molecular Weight797.259
Monoisotopic Molecular Weight796.658090554
IUPAC Name(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Traditional Name(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCC
InChI Identifier
InChI=1S/C51H88O6/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/h7,10,15-16,18-20,23-25,48H,4-6,8-9,11-14,17,21-22,26-47H2,1-3H3/b10-7-,18-15-,19-16-,23-20-,25-24-/t48-/m0/s1
InChI KeyKKKWGAVTXGDYQO-AQZIKWCJSA-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
  • Octadecanoid
  • 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
logP10.45ALOGPS
logP17.11ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity246.87 m³·mol⁻¹ChemAxon
Polarizability102.79 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, Positivesplash10-03di-0000000090-9ccf1eab43f662d6f910View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-9ccf1eab43f662d6f910View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01i7-0000090200-c9c3374ec1340c336a35View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0kdr-0090010100-f98c7c4760551548114dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kdi-0090000000-873f7d9970419518a846View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdi-1090000000-64249562f6c493d4db41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ftb-0090050300-7a3172f11c74d284a074View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uxr-0092000000-e4653ff0a079150e2712View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zi0-2091000000-170988a52bc6ed3aaddaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-2130042900-4cdebfa7ac8c2a53a5cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-8350005900-dcfb3eabd0b4128f4004View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0api-4591021000-381466a693391fcc2238View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-6e34a3f9cf8e63d3f438View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-6e34a3f9cf8e63d3f438View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000000090-6e34a3f9cf8e63d3f438View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-c445c0f2564a35d87eadView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-c445c0f2564a35d87eadView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uik-0040090040-ab629e6b9b1c9e0a4825View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-29d4e0a19566c69bed1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-29d4e0a19566c69bed1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01i7-0010090200-7e5b9d41b51d79dcacd6View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0048582
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 Compound131759409
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available