Showing metabocard for TG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))[iso3] (BMDB0010507)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:08:09 UTC
Update Date2020-05-11 19:11:43 UTC
BMDB IDBMDB0010507
Secondary Accession Numbers
  • BMDB10507
Metabolite Identification
Common NameTG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))[iso3]
DescriptionTG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/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(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) is made up of one 9Z,12Z,15Z-octadecatrienoyl(R1), one 9Z,12Z-octadecadienoyl(R2), and one 9Z,12Z,15Z-octadecatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TAG(54:8)HMDB
TriacylglycerolHMDB
Tracylglycerol(18:3/18:2/18:3)HMDB
1-a-Linolenoyl-2-linoleoyl-3-a-linolenoyl-glycerolHMDB
TriglycerideHMDB
Tracylglycerol(54:8)HMDB
TG(54:8)HMDB
TAG(18:3/18:2/18:3)HMDB
1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(9Z,12Z-octadecadienoyl)-3-(9Z,12Z,15Z-octadeatrienoyl)-glycerolHMDB
TG(18:3/18:2/18:3)HMDB
TG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))Lipid Annotator
Chemical FormulaC57H94O6
Average Molecular Weight875.3527
Monoisotopic Molecular Weight874.70504074
IUPAC Name3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Traditional Name3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-30,54H,4-6,9,12-15,22-24,31-53H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-
InChI KeyXEITVIOODDIPOO-QYSMCKTOSA-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
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.22ALOGPS
logP18.7ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity277.83 m³·mol⁻¹ChemAxon
Polarizability110.97 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, Positivesplash10-0006-0000000090-68158be047fd6db855d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-68158be047fd6db855d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000090030-5ccbda8b8b26ecab55a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-0020050290-27f597f6a6da83b09718View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2090010340-a9920a06cd45e6434aa6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0190010000-57fc081548aceb0c3475View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-e904f607aaab304892c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-e904f607aaab304892c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000090-e904f607aaab304892c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0101-0049061020-8217defe8e9db215ffe1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0019010000-5fb8d5e66e66c68687b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-2059011000-14746490bdaaefc063a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-9f3c3a5c27bed24106e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-9f3c3a5c27bed24106e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0010090030-a0c51833e163cdc2883fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-9f11ec0be553a197dd6eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-9f11ec0be553a197dd6eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uei-0040009040-c551bdb492c3b3e3c2eaView 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 IDHMDB0010507
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 Compound14390011
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available