Showing metabocard for TG(18:3(6Z,9Z,12Z)/15:0/22:5(7Z,10Z,13Z,16Z,19Z)) (BMDB0106600)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 09:23:29 UTC
Update Date2020-04-22 20:02:32 UTC
BMDB IDBMDB0106600
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:3(6Z,9Z,12Z)/15:0/22:5(7Z,10Z,13Z,16Z,19Z))
DescriptionTG(18:3(6Z,9Z,12Z)/15:0/22:5(7Z,10Z,13Z,16Z,19Z)) 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(6Z,9Z,12Z)/15:0/22:5(7Z,10Z,13Z,16Z,19Z)) is made up of one 6Z,9Z,12Z-octadecatrienoyl(R1), one pentadecanoyl(R2), and one 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(6Z,9Z,12Z-Octadecatrienoyl)-2-pentadecanoyl-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-glycerolHMDB
1-g-Linolenoyl-2-pentadecanoyl-3-docosapentaenoyl-glycerolHMDB
TAG(18:3/15:0/22:5)HMDB
TAG(55:8)HMDB
TG(18:3/15:0/22:5)HMDB
TG(55:8)HMDB
Tracylglycerol(18:3/15:0/22:5)HMDB
Tracylglycerol(55:8)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:3(6Z,9Z,12Z)/15:0/22:5(7Z,10Z,13Z,16Z,19Z))Lipid Annotator
Chemical FormulaC58H96O6
Average Molecular Weight889.4
Monoisotopic Molecular Weight888.720690811
IUPAC Name(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-(pentadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Traditional Name(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-(pentadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C58H96O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-39-42-45-48-51-57(60)63-54-55(64-58(61)52-49-46-43-40-35-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-36-33-31-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-27,29-31,34,36-38,55H,4-6,8-9,11-15,18,21-24,28,32-33,35,39-54H2,1-3H3/b10-7-,19-16-,20-17-,27-25-,30-29-,31-26-,37-34-,38-36-/t55-/m0/s1
InChI KeyCYOHTYPTKYBDNF-OOMJWHMBSA-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
  • 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
logP10.41ALOGPS
logP19.14ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity282.43 m³·mol⁻¹ChemAxon
Polarizability113.05 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, Positivesplash10-0a4i-0000000009-e7a64ee06e05f25fba9aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-e7a64ee06e05f25fba9aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0btj-0000049030-48a264f6daf4c6bed295View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-0095002010-a4ba6c6c49b5ac98a8ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0096000000-eeacf7c3ab4c2bb4c8deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2094000000-70d1a11f3fcdbfb1326aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-26c6253bdd59fd72650fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-26c6253bdd59fd72650fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08g1-0010049030-9a1095cd642353209b21View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-055r-0094023030-131c73ebc9644ca3dcb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0089000000-c051e5b6a464ccc29fe6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016r-2097000000-3f17b6bf7279c140bfbbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-7bc9dc57789091743e0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-7bc9dc57789091743e0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000000009-7bc9dc57789091743e0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002r-3120011890-69a920185ccd788d5a50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9141000810-211a80bfab75ff47793dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01t9-3298021400-6eccfa71c11a0b4c6086View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-ce7417ec841b1d93686aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-ce7417ec841b1d93686aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0xrk-0090099090-3530cd1c7c4c56287bb8View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0052870
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 Compound131763521
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available