Showing metabocard for TG(18:3(9Z,12Z,15Z)/14:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (BMDB0108886)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 12:19:54 UTC
Update Date2020-04-22 20:17:01 UTC
BMDB IDBMDB0108886
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:3(9Z,12Z,15Z)/14:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
DescriptionTG(18:3(9Z,12Z,15Z)/14:1(9Z)/22:6(4Z,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(9Z,12Z,15Z)/14:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is made up of one 9Z,12Z,15Z-octadecatrienoyl(R1), one 9Z-tetradecenoyl(R2), and one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(9Z-tetradecenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerolHMDB
1-a-Linolenoyl-2-myristoleoyl-3-docosahexaenoyl-glycerolHMDB
TAG(18:3/14:1/22:6)HMDB
TAG(54:10)HMDB
TG(18:3/14:1/22:6)HMDB
TG(54:10)HMDB
Tracylglycerol(18:3/14:1/22:6)HMDB
Tracylglycerol(54:10)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:3(9Z,12Z,15Z)/14:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))Lipid Annotator
Chemical FormulaC57H90O6
Average Molecular Weight871.341
Monoisotopic Molecular Weight870.673740618
IUPAC Name(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Traditional Name(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCC
InChI Identifier
InChI=1S/C57H90O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-33-36-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-34-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-35-32-30-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-26,28-30,33,36,41,44,54H,4-6,9,12-14,21-23,27,31-32,34-35,37-40,42-43,45-53H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,26-24-,29-28-,30-25-,36-33-,44-41-/t54-/m0/s1
InChI KeyKZOOCGZAFJCHMH-GRVHMBDPSA-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
logP9.66ALOGPS
logP17.97ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity280.06 m³·mol⁻¹ChemAxon
Polarizability108.21 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, Negativesplash10-056r-0095002010-e554e72658a28f9b6204View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0096000000-50b309928207ae6c0ceaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-3094000000-247124376c11bd604c5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016u-0096051030-9f42a6cb16015df3e2f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gb9-0089000000-09218bd013434c8d1c72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05r0-3079000000-cda3ecdc226dc48473bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-1c0f6b8307101f0bce26View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-1c0f6b8307101f0bce26View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-0000094030-e3fc47a61c30a0b00721View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-33ebe0603e16106e167bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-33ebe0603e16106e167bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uik-0009099090-cc8c4923f733b5324800View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2231033590-9b9faca584aa94d1020cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3460000970-34ddedf6004282b03ec0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0394100420-acfd4a45ed122ecb3c45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-30668b8db56ab126b770View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-30668b8db56ab126b770View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-0010094030-cc78e27b30d124186d8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-85f26d5d00a957c129d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-85f26d5d00a957c129d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000000090-85f26d5d00a957c129d9View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055202
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 Compound131765740
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available