Showing metabocard for TG(14:1(9Z)/14:0/18:1(9Z)) (BMDB0101910)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 02:52:57 UTC
Update Date2020-04-22 19:32:43 UTC
BMDB IDBMDB0101910
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:1(9Z)/14:0/18:1(9Z))
DescriptionTG(14:1(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(14:1(9Z)/14:0/18:1(9Z)) is made up of one 9Z-tetradecenoyl(R1), one tetradecanoyl(R2), and one 9Z-octadecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Tetradecenoyl)-2-tetradecanoyl-3-(9Z-octadecenoyl)-glycerolHMDB
1-Myristoleoyl-2-myristoyl-3-oleoyl-glycerolHMDB
TAG(14:1/14:0/18:1)HMDB
TAG(46:2)HMDB
TG(14:1/14:0/18:1)HMDB
TG(46:2)HMDB
Tracylglycerol(14:1/14:0/18:1)HMDB
Tracylglycerol(46:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:1(9Z)/14:0/18:1(9Z))Lipid Annotator
Chemical FormulaC49H90O6
Average Molecular Weight775.253
Monoisotopic Molecular Weight774.673740618
IUPAC Name(2S)-3-[(9Z)-tetradec-9-enoyloxy]-2-(tetradecanoyloxy)propyl (9Z)-octadec-9-enoate
Traditional Name(2S)-3-[(9Z)-tetradec-9-enoyloxy]-2-(tetradecanoyloxy)propyl (9Z)-octadec-9-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC\C=C/CCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C49H90O6/c1-4-7-10-13-16-19-22-23-24-25-28-30-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-31-27-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-20-17-14-11-8-5-2/h14,17,23-24,46H,4-13,15-16,18-22,25-45H2,1-3H3/b17-14-,24-23-/t46-/m0/s1
InChI KeyJBQMDQDSZTWDTK-RHOKNBOWSA-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
logP10.57ALOGPS
logP17.31ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity234.32 m³·mol⁻¹ChemAxon
Polarizability101.64 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-ba9310e38a4cbf853f92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-ba9310e38a4cbf853f92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-0000490300-123b2069bf68326bb430View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08pi-0090020100-9c390e25c26b4e2b438fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-0090000000-67bc0dd07c81f3564195View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-057i-1190000000-9d9460e1a72fd4b2b2d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-0090040500-e20cbb237ce4d0c795f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pxr-0091010000-d2f39deb9710a8423dcfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ke9-1091000000-22252834e59e0bf62f50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000900-b857b03710576755a878View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000900-b857b03710576755a878View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uei-0040090400-e66e9f8c478b7e09387dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-2ff637bade4c9155f1dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-2ff637bade4c9155f1dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-0020490300-d0af9e62529b6b3f6e1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2020133900-5d3f32c0a2568589243fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bt9-9050013600-c232f2d2c173980af2bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fu-4891212000-2c99ce97bff95aeaa7e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-0c02b6c2996339968cb6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-0c02b6c2996339968cb6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000900-0c02b6c2996339968cb6View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0047727
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 Compound131758569
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available