Showing metabocard for TG(18:0/14:1(9Z)/14:1(9Z)) (BMDB0099333)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 21:23:39 UTC
Update Date2020-04-22 19:16:26 UTC
BMDB IDBMDB0099333
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:0/14:1(9Z)/14:1(9Z))
DescriptionTG(18:0/14:1(9Z)/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(18:0/14:1(9Z)/14:1(9Z)) is made up of one octadecanoyl(R1), one 9Z-tetradecenoyl(R2), and one 9Z-tetradecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Octadecanoyl-2-(9Z-tetradecenoyl)-3-(9Z-tetradecenoyl)-glycerolHMDB
1-Stearoyl-2-myristoleoyl-3-myristoleoyl-glycerolHMDB
TAG(18:0/14:1/14:1)HMDB
TAG(46:2)HMDB
TG(18:0/14:1/14:1)HMDB
TG(46:2)HMDB
Tracylglycerol(18:0/14:1/14:1)HMDB
Tracylglycerol(46:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:0/14:1(9Z)/14:1(9Z))Lipid Annotator
Chemical FormulaC49H90O6
Average Molecular Weight775.253
Monoisotopic Molecular Weight774.673740618
IUPAC Name(2S)-2,3-bis[(9Z)-tetradec-9-enoyloxy]propyl octadecanoate
Traditional Name(2S)-2,3-bis[(9Z)-tetradec-9-enoyloxy]propyl octadecanoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])CCCC
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/h14-15,17-18,46H,4-13,16,19-45H2,1-3H3/b17-14-,18-15-/t46-/m1/s1
InChI KeyULZQTMTWRYWQLC-LTZANOLVSA-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 Descriptors
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
logP10.58ALOGPS
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
Polarizability102.59 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, Positivesplash10-001i-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, Positivesplash10-0f8a-0090990900-7651925adf8a2d85b6f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2220143900-99bb70e985cc2baf8400View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9320218300-4dca0e7f07d089f4495dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-2490011000-2759b84b2325c7c9b4a5View 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
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, Positivesplash10-002g-0030990700-067d63f225fe32ee5a2aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090250700-b7b0dc68a4d23a7ca8feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0092010000-c4d56f57efe7e2efc69fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kcr-1090000000-03a22704023f15ce5f23View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0044861
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 Compound56936614
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available