Showing metabocard for TG(15:0/22:2(13Z,16Z)/24:1(15Z)) (BMDB0098284)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 18:17:06 UTC
Update Date2020-04-22 19:09:48 UTC
BMDB IDBMDB0098284
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(15:0/22:2(13Z,16Z)/24:1(15Z))
DescriptionTG(15:0/22:2(13Z,16Z)/24:1(15Z)) 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(15:0/22:2(13Z,16Z)/24:1(15Z)) is made up of one pentadecanoyl(R1), one 13Z,16Z-docosadienoyl(R2), and one 15Z-tetracosenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-(13Z,16Z-docosadienoyl)-3-(15Z-tetracosanoyl)-glycerolHMDB
1-Pentadecanoyl-2-docosadienoyl-3-nervonoyl-glycerolHMDB
TAG(15:0/22:2/24:1)HMDB
TAG(61:3)HMDB
TG(15:0/22:2/24:1)HMDB
TG(61:3)HMDB
Tracylglycerol(15:0/22:2/24:1)HMDB
Tracylglycerol(61:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(15:0/22:2(13Z,16Z)/24:1(15Z))Lipid Annotator
Chemical FormulaC64H118O6
Average Molecular Weight983.642
Monoisotopic Molecular Weight982.89284152
IUPAC Name(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoate
Traditional Name(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC
InChI Identifier
InChI=1S/C64H118O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-35-37-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-38-36-33-30-28-26-23-20-17-14-11-8-5-2/h17,20,25-28,61H,4-16,18-19,21-24,29-60H2,1-3H3/b20-17-,27-25-,28-26-/t61-/m0/s1
InChI KeyXKMFPPKXWLKGLU-HWWOLRBVSA-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
logP10.81ALOGPS
logP23.62ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count60ChemAxon
Refractivity304.45 m³·mol⁻¹ChemAxon
Polarizability131.81 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, Positivesplash10-0udi-9000000000-6ec87ef04c7c5332f0f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-6ec87ef04c7c5332f0f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015h-0000009403-3e60579d47b296559d11View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00r5-0069002001-739962a7a393dbddab3fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01bd-0069000000-47bdeaa58b5198443589View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01bc-3059000000-74a9d1af87526ef87f91View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-0ff187c9211950c10d6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-0ff187c9211950c10d6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0urk-0009009909-1c35012fb977efe8a18bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000000-79ade3729d83c6109638View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-79ade3729d83c6109638View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015e-0001009403-c15cf5e8680b43fb2385View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0056005309-d6e986844e18cf06c028View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02t9-0059100000-98e8d147ce201f662352View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07vl-2059100000-0c1bd4897c4f1aa5a7f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-742d8398034a6c5990cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-742d8398034a6c5990cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-742d8398034a6c5990cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-4103004129-96844efcc6c2d74a2815View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-7019000132-f64f2b6e924dcdb807b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1209100000-bd760597c83a8ca19b62View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0043553
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 Compound131754673
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available