Showing metabocard for TG(18:0/15:0/18:3(9Z,12Z,15Z)) (BMDB0099231)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 21:15:57 UTC
Update Date2020-04-22 19:15:47 UTC
BMDB IDBMDB0099231
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:0/15:0/18:3(9Z,12Z,15Z))
DescriptionTG(18:0/15:0/18:3(9Z,12Z,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(18:0/15:0/18:3(9Z,12Z,15Z)) is made up of one octadecanoyl(R1), one pentadecanoyl(R2), and one 9Z,12Z,15Z-octadecatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Octadecanoyl-2-pentadecanoyl-3-(9Z,12Z,15Z-octadeatrienoyl)-glycerolHMDB
1-Stearoyl-2-pentadecanoyl-3-a-linolenoyl-glycerolHMDB
TAG(18:0/15:0/18:3)HMDB
TAG(51:3)HMDB
TG(18:0/15:0/18:3)HMDB
TG(51:3)HMDB
Tracylglycerol(18:0/15:0/18:3)HMDB
Tracylglycerol(51:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:0/15:0/18:3(9Z,12Z,15Z))Lipid Annotator
Chemical FormulaC54H98O6
Average Molecular Weight843.372
Monoisotopic Molecular Weight842.736340876
IUPAC Name(2S)-3-(octadecanoyloxy)-2-(pentadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Traditional Name(2S)-3-(octadecanoyloxy)-2-(pentadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-27-29-32-34-37-40-43-46-52(55)58-49-51(60-54(57)48-45-42-39-36-31-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,51H,4-6,8-9,11-15,17-18,20-24,26,28-50H2,1-3H3/b10-7-,19-16-,27-25-/t51-/m1/s1
InChI KeyXBEBXEQYPIBWCY-ZCTUBHHNSA-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
  • Octadecanoid
  • 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
logP10.79ALOGPS
logP19.17ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity258.44 m³·mol⁻¹ChemAxon
Polarizability111.69 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, Positivesplash10-03di-0000000090-c614ed062d22267c1292View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-c614ed062d22267c1292View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-15ml-0000094030-5a6cabba1a0b47540f53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00l6-0090010020-b521ccebf0ea65b262ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-0090000000-9d2257f615304345c49fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00o3-1090000000-d2d2ec7ec36782b67d5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000x-0090041050-df03b810b09d71134739View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0094010000-31c26de1d9c3f596117eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-017i-1093000000-eed37d16ca4c4c1f526aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-563da0e9036ade60c7b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-563da0e9036ade60c7b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldl-0020094030-c3bd57c30fc5ed60eb02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-90215bcb530ed67aec8eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-90215bcb530ed67aec8eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0dik-0090099090-a4efe3e5956c94acaa4bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-4250012490-0bc94064ea563119d1faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05xr-5240100900-ab2b1671ff3ff6bd35edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-1191001100-fa6e3063abb954038080View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-1b92d81a3d521db95aceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-1b92d81a3d521db95aceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000000090-1b92d81a3d521db95aceView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0044715
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 Compound131755759
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available