Showing metabocard for TG(14:1(9Z)/24:1(15Z)/14:1(9Z)) (BMDB0102180)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 03:14:44 UTC
Update Date2020-04-22 19:34:26 UTC
BMDB IDBMDB0102180
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:1(9Z)/24:1(15Z)/14:1(9Z))
DescriptionTG(14:1(9Z)/24:1(15Z)/14:1(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(14:1(9Z)/24:1(15Z)/14:1(9Z)) is made up of one 9Z-tetradecenoyl(R1), one 15Z-tetracosenoyl(R2), and one 9Z-tetradecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TAG(52:3)HMDB
Tracylglycerol(52:3)HMDB
TriacylglycerolHMDB
1-Myristoleoyl-2-nervonoyl-3-myristoleoyl-glycerolHMDB
TriglycerideHMDB
TG(14:1/24:1/14:1)HMDB
TAG(14:1/24:1/14:1)HMDB
TG(52:3)HMDB
1-(9Z-Tetradecenoyl)-2-(15Z-tetracosanoyl)-3-(9Z-tetradecenoyl)-glycerolHMDB
Tracylglycerol(14:1/24:1/14:1)HMDB
TG(14:1(9Z)/24:1(15Z)/14:1(9Z))Lipid Annotator
Chemical FormulaC55H100O6
Average Molecular Weight857.3789
Monoisotopic Molecular Weight856.751990932
IUPAC Name1,3-bis[(9Z)-tetradec-9-enoyloxy]propan-2-yl (15Z)-tetracos-15-enoate
Traditional Name1,3-bis[(9Z)-tetradec-9-enoyloxy]propan-2-yl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCC\C=C/CCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-30-31-34-37-40-43-46-49-55(58)61-52(50-59-53(56)47-44-41-38-35-32-20-17-14-11-8-5-2)51-60-54(57)48-45-42-39-36-33-21-18-15-12-9-6-3/h14-15,17-18,23-24,52H,4-13,16,19-22,25-51H2,1-3H3/b17-14-,18-15-,24-23-
InChI KeyGEDOOJBTRRNYEP-HAOPMPSJSA-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
logP10.77ALOGPS
logP19.62ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity263.04 m³·mol⁻¹ChemAxon
Polarizability113.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-4d88e2c665c3baca2de7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-4d88e2c665c3baca2de7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053x-0000909070-5c3928a95386f9ad3954View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-1025213890-a50cbf678f1e3faa9e2aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000b-3209111620-325461a581a32b36dc1eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kg-0495202300-cf6876d06f93b070eadaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-dd9c9dd4800d070d7670View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-dd9c9dd4800d070d7670View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000090-dd9c9dd4800d070d7670View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0072406090-2a231d762e3f824e45e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kf-0097102000-05c2cf6c15253f8c670dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05r3-2094100000-6d731815d58bb7bb7499View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-9bbc198db99a137e513fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-9bbc198db99a137e513fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fk-0090909090-5db4c5fa965e62215a6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-b2f5e40735af22577f39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-b2f5e40735af22577f39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053x-0011909070-c17ede9ffd5f685a5073View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0048046
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 Compound131758887
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available