Showing metabocard for TG(15:0/18:2(9Z,12Z)/18:2(9Z,12Z)) (BMDB0097043)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:34:25 UTC
Update Date2020-05-11 19:24:43 UTC
BMDB IDBMDB0097043
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(15:0/18:2(9Z,12Z)/18:2(9Z,12Z))
DescriptionTG(15:0/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3] 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. Based on a literature review very few articles have been published on TG(15:0/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TG(15:0/18:2(9Z,12Z)/18:2(9Z,12Z))Lipid Annotator
Tracylglycerol(15:0/18:2/18:2)Lipid Annotator, HMDB
TAG(51:4)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
Tracylglycerol(51:4)Lipid Annotator, HMDB
TG(51:4)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(15:0/18:2/18:2)Lipid Annotator, HMDB
TAG(15:0/18:2/18:2)Lipid Annotator, HMDB
1-pentadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(9Z,12Z-octadecadienoyl)-glycerolLipid Annotator, HMDB
1-pentadecanoyl-2-linoleoyl-3-linoleoyl-glycerolLipid Annotator, HMDB
TAG(15:0/18:2n6/18:2n6)HMDB
TAG(15:0/18:2W6/18:2W6)HMDB
TG(15:0/18:2n6/18:2n6)HMDB
TG(15:0/18:2W6/18:2W6)HMDB
Tracylglycerol(15:0/18:2n6/18:2n6)HMDB
Tracylglycerol(15:0/18:2W6/18:2W6)HMDB
Chemical FormulaC54H96O6
Average Molecular Weight841.356
Monoisotopic Molecular Weight840.720690811
IUPAC Name(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(pentadecanoyloxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
Traditional Name(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(pentadecanoyloxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,51H,4-15,18,21-24,29-50H2,1-3H3/b19-16-,20-17-,27-25-,28-26-/t51-/m0/s1
InChI KeyMIHLTJZHRJACQQ-SYWDBLTRSA-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
logP10.72ALOGPS
logP18.81ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity259.56 m³·mol⁻¹ChemAxon
Polarizability109.69 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, Positivesplash10-0a4i-0000000090-f555dfdc51e4f62fe998View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-f555dfdc51e4f62fe998View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dn-0000090030-5dba027e11cfd29ff89aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0092070080-8bfc0b1580e62dfa660cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-0069020000-426d1ad8a4f9a45815dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ar0-1095000000-bcb996edff8473365f10View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-38b6ddd6ecc92962e447View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-38b6ddd6ecc92962e447View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0vik-0090099090-ee461141e37ed55dd92dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-2230060790-3ada1e3a06ad0332064fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-7090030610-5918dd104ec524072f2eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-1391010000-a2e6b5a4ba24dc9929efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-2f81a00578abdfe467afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-2f81a00578abdfe467afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dm-0010090030-2ddf12654b848e63dbaaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-da572cbb2663eacf2a0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-da572cbb2663eacf2a0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000000090-da572cbb2663eacf2a0bView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen Locations
  • All Tissues
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
All TissuesExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0011711
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB099100
KNApSAcK IDNot Available
Chemspider ID59684002
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131750656
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available