Showing metabocard for TG(24:0/16:1(9Z)/16:1(9Z)) (BMDB0101382)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 01:34:58 UTC
Update Date2020-04-22 19:29:22 UTC
BMDB IDBMDB0101382
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:0/16:1(9Z)/16:1(9Z))
DescriptionTG(24:0/16:1(9Z)/16:1(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(24:0/16:1(9Z)/16:1(9Z)) is made up of one tetracosanoyl(R1), one 9Z-hexadecenoyl(R2), and one 9Z-hexadecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TriacylglycerolHMDB
Tracylglycerol(56:2)HMDB
TAG(56:2)HMDB
1-Lignoceroyl-2-palmitoleoyl-3-palmitoleoyl-glycerolHMDB
TriglycerideHMDB
Tracylglycerol(24:0/16:1/16:1)HMDB
TG(56:2)HMDB
TG(24:0/16:1/16:1)HMDB
1-Tetracosanoyl-2-(9Z-hexadecenoyl)-3-(9Z-hexadecenoyl)-glycerolHMDB
TAG(24:0/16:1/16:1)HMDB
TG(24:0/16:1(9Z)/16:1(9Z))Lipid Annotator
Chemical FormulaC59H110O6
Average Molecular Weight915.5011
Monoisotopic Molecular Weight914.830241252
IUPAC Name(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl tetracosanoate
Traditional Name(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C59H110O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-35-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-34-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-23-20-17-14-11-8-5-2/h20-21,23-24,56H,4-19,22,25-55H2,1-3H3/b23-20-,24-21-/t56-/m1/s1
InChI KeyJKLQMZASXAUKDG-ZLUYPCRLSA-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
logP10.76ALOGPS
logP21.76ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity280.33 m³·mol⁻¹ChemAxon
Polarizability122.93 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, Positivesplash10-001i-0000000009-32430fc76e9f56ba0fb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-32430fc76e9f56ba0fb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03xt-0000099007-c72c9e50584091f5a3d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0wms-0098003002-e56a361317f3d27616c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uy1-0098001000-c839c584e27ef6c09620View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uxr-3097000000-a2e71a57e58885d70b70View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0073035009-81806403961bb36616d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003u-0093101000-d2b078f07c09084f461bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0lfu-1095001000-029b814a2dc1124c5c86View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-8a23face6753c1e59168View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-8a23face6753c1e59168View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03xt-0011099007-d9aad197852935f7fa4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02t9-6121016139-a481de165c7edfe74d7cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05g1-9152013421-488c33441264d983eb8aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-007c-3490001000-54f6f700a7801f5046d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-af21d080294851ef8015View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-af21d080294851ef8015View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000009-af21d080294851ef8015View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-54996cf7291955cc6849View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-54996cf7291955cc6849View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0z90-0090099009-fcb13d207436fb40eeabView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0047199
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID30779223
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131758042
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available