Showing metabocard for TG(14:0/18:3(9Z,12Z,15Z)/14:0) (BMDB0097622)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 17:23:04 UTC
Update Date2020-04-22 19:05:37 UTC
BMDB IDBMDB0097622
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:0/18:3(9Z,12Z,15Z)/14:0)
DescriptionTG(14:0/18:3(9Z,12Z,15Z)/14:0) 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(14:0/18:3(9Z,12Z,15Z)/14:0) is made up of one tetradecanoyl(R1), one 9Z,12Z,15Z-octadecatrienoyl(R2), and one tetradecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TG(46:3)HMDB
Tracylglycerol(46:3)HMDB
TriglycerideHMDB
TAG(14:0/18:3/14:0)HMDB
TAG(46:3)HMDB
Tracylglycerol(14:0/18:3/14:0)HMDB
TG(14:0/18:3/14:0)HMDB
1-Myristoyl-2-a-linolenoyl-3-myristoyl-glycerolHMDB
1-Tetradecanoyl-2-(9Z,12Z,15Z-octadeatrienoyl)-3-tetradecanoyl-glycerolHMDB
TriacylglycerolHMDB
TG(14:0/18:3(9Z,12Z,15Z)/14:0)Lipid Annotator
Chemical FormulaC49H88O6
Average Molecular Weight773.2194
Monoisotopic Molecular Weight772.658090548
IUPAC Name1,3-bis(tetradecanoyloxy)propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Traditional Name1,3-bis(tetradecanoyloxy)propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C49H88O6/c1-4-7-10-13-16-19-22-23-24-25-28-31-34-37-40-43-49(52)55-46(44-53-47(50)41-38-35-32-29-26-20-17-14-11-8-5-2)45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3/h7,10,16,19,23-24,46H,4-6,8-9,11-15,17-18,20-22,25-45H2,1-3H3/b10-7-,19-16-,24-23-
InChI KeyJHPPVQFRJSDBOA-SVOFSQQFSA-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
logP10.57ALOGPS
logP16.95ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity235.44 m³·mol⁻¹ChemAxon
Polarizability100.54 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, Positivesplash10-0006-0000000900-db6fc86b1f4ed94d0537View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-db6fc86b1f4ed94d0537View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000990700-794b45cc9be268e9625fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000900-ab3cf515d0407f20f9b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000900-ab3cf515d0407f20f9b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ug0-0040090400-6c3412d0d2d2ee5ad523View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-dbc43a572fb599072fd5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-dbc43a572fb599072fd5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0030990700-3791d3ed21e3c6d70e52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2020013900-92d81fcfbc1d7ab8af06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0nmr-6060226900-e65839e1141bcaa2fa93View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0190002000-85a3c0b7ad5a2669bffbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-44e5a5872b1ad8a4c085View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-44e5a5872b1ad8a4c085View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000900-44e5a5872b1ad8a4c085View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-0091270800-d471b393e69b26c4f613View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0690-0093010000-0fbeaca85f7667f5f8b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-1191000000-93cb818f05026d4073b8View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0042751
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 Compound131753888
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available