Showing metabocard for TG(15:0/O-18:0/18:3(9Z,12Z,15Z)) (BMDB0098533)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 18:38:05 UTC
Update Date2020-04-22 19:11:22 UTC
BMDB IDBMDB0098533
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(15:0/O-18:0/18:3(9Z,12Z,15Z))
DescriptionTG(15:0/O-18:0/18:3(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(15:0/O-18:0/18:3(9Z,12Z,15Z)) is made up of one pentadecanoyl(R1), one octadecyl(R2), and one 9Z,12Z,15Z-octadecatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-octadecanyl-3-(9Z,12Z,15Z-octadeatrienoyl)-glycerolHMDB
1-Pentadecanoyl-2-stearyl-3-a-linolenoyl-glycerolHMDB
TAG(15:0/18:0/18:3)HMDB
TAG(51:3)HMDB
TG(15:0/18:0/18:3)HMDB
TG(51:3)HMDB
Tracylglycerol(15:0/18:0/18:3)HMDB
Tracylglycerol(51:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(15:0/o-18:0/18:3(9Z,12Z,15Z))Lipid Annotator
(2S)-2-(Octadecyloxy)-3-(pentadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acidGenerator
Chemical FormulaC54H100O5
Average Molecular Weight829.389
Monoisotopic Molecular Weight828.75707632
IUPAC Name(2S)-2-(octadecyloxy)-3-(pentadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Traditional Name(2S)-2-(octadecyloxy)-3-(pentadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C54H100O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-57-52(50-58-53(55)47-44-41-38-35-32-24-21-18-15-12-9-6-3)51-59-54(56)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,28,52H,4-7,9-10,12-16,18-19,21-25,27,29-51H2,1-3H3/b11-8-,20-17-,28-26-/t52-/m0/s1
InChI KeyCABYGZXBJNUBCV-MRNHURRUSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassLineolic acids and derivatives
Direct ParentLineolic acids and derivatives
Alternative Parents
Substituents
  • Octadecanoid
  • Alkyldiacylglycerol
  • Glycerolipid
  • Glycerol ether
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • 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
logP10.99ALOGPS
logP19.55ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity258.69 m³·mol⁻¹ChemAxon
Polarizability112.54 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, Negativesplash10-056u-0090010010-629457d4a5ca67a304a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05bf-0090000000-add584ae647085191d49View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054o-1090000000-fbafaac2ffb6a97eb8f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090040020-3f9d0800505bc0c41bb4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0092020000-d4bfec124ee7571cee3cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056u-1190000000-da1766a9cc2473c8048fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0h00-0091050040-cbd94c0ea0955fbdb87cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0imi-0192021100-bcb453a8475d6448df4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0390021300-33e885f11b46033746d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-5040060980-053c76bc42fded848e6fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pb9-8010001910-b5f901e877b0860d4304View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0mu0-5194030200-3d518d5e38c537988d11View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0043823
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 Compound131754941
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available