Showing metabocard for TG(18:1(11Z)/15:0/18:2(9Z,12Z)) (BMDB0103164)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 04:44:07 UTC
Update Date2020-04-22 19:40:40 UTC
BMDB IDBMDB0103164
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:1(11Z)/15:0/18:2(9Z,12Z))
DescriptionTG(18:1(11Z)/15:0/18:2(9Z,12Z)) 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(18:1(11Z)/15:0/18:2(9Z,12Z)) is made up of one 11Z-octadecenoyl(R1), one pentadecanoyl(R2), and one 9Z,12Z-octadecadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(11Z-Octadecenoyl)-2-pentadecanoyl-3-(9Z,12Z-octadecadienoyl)-glycerolHMDB
1-Vaccenoyl-2-pentadecanoyl-3-linoleoyl-glycerolHMDB
TAG(18:1/15:0/18:2)HMDB
TAG(51:3)HMDB
TG(18:1/15:0/18:2)HMDB
TG(51:3)HMDB
Tracylglycerol(18:1/15:0/18:2)HMDB
Tracylglycerol(51:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:1(11Z)/15:0/18:2(9Z,12Z))Lipid Annotator
Chemical FormulaC54H98O6
Average Molecular Weight843.372
Monoisotopic Molecular Weight842.736340876
IUPAC Name(2S)-3-[(11Z)-octadec-11-enoyloxy]-2-(pentadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
Traditional Name(2S)-3-[(11Z)-octadec-11-enoyloxy]-2-(pentadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)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/h16,19-20,23,25,27,51H,4-15,17-18,21-22,24,26,28-50H2,1-3H3/b19-16-,23-20-,27-25-/t51-/m1/s1
InChI KeyPIYNNEKPAVFCLZ-FSYTWVSBSA-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
logP10.75ALOGPS
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
Polarizability111.04 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, Positivesplash10-03di-0000094030-47bf685bfe2387a08ec9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01po-0090010020-3d8705eb4ad38b9c79a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-0090000000-df7c6256751d11c8a384View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01sl-1090000000-e0713f73c8d1ff9f3793View 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, Positivesplash10-03di-0020094030-24626b760365bc1cdc3bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01r6-4360052790-db878143e3ecb323be5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9150100800-1b7e3ee8f5068ee16ffeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-2191100100-49befe93a80da408ce1fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000x-0090041050-1c9f5309e8df5bf74680View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0094010000-c282a344fa89d8a506bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-069r-1093000000-2b12b8a4638994ac667eView 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
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, Positivesplash10-0b9k-0090099090-bcd1d9bd6315288510b8View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0049099
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 Compound131759908
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available