Showing metabocard for TG(18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)) (BMDB0108997)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 12:28:40 UTC
Update Date2020-04-22 20:17:43 UTC
BMDB IDBMDB0108997
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z))
DescriptionTG(18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)) 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)/20:5(5Z,8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)) is made up of one 9Z,12Z,15Z-octadecatrienoyl(R1), one 5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl(R2), and one 8Z,11Z,14Z,17Z-eicosapentaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycerolHMDB
1-a-Linolenoyl-2-eicosapentaenoyl-3-eicsoatetraenoyl-glycerolHMDB
TAG(18:3/20:5/20:4)HMDB
TAG(58:12)HMDB
TG(18:3/20:5/20:4)HMDB
TG(58:12)HMDB
Tracylglycerol(18:3/20:5/20:4)HMDB
Tracylglycerol(58:12)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z))Lipid Annotator
Chemical FormulaC61H94O6
Average Molecular Weight923.417
Monoisotopic Molecular Weight922.705040747
IUPAC Name(2S)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Traditional Name(2S)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C61H94O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-34,36-37,43,46,58H,4-6,13-15,22-24,30-31,35,38-42,44-45,47-57H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,32-27-,36-33-,37-34-,46-43-/t58-/m0/s1
InChI KeySPXDMSKFRJDNJE-NEVFZWDMSA-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
logP9.41ALOGPS
logP19.03ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity300.7 m³·mol⁻¹ChemAxon
Polarizability114.3 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, Positivesplash10-0006-0000000009-5d552508fd7c30c110aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-5d552508fd7c30c110aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xs-0000009002-8fbe96cef4083694bf94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0kii-0093002001-f8e6c1b12851ad4d21aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zi9-0095001000-1d5ee7158b1ea4febd08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zi0-2094000000-0061dbd732022a87828eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-c69e7845559422e6a1beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-c69e7845559422e6a1beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0h00-0004009004-5870c266da6dd53d7c77View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000009-a3dfe8a26f122b789f18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-a3dfe8a26f122b789f18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xs-0010009002-0fb6b96877f3549e454aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kf-0029005002-07d96be71235a63bb6dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014m-0009001000-10ae07497151341fb7d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-102c-2029001000-c8dc8bbe84264c0d40beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2110005189-305b34e7111959d6c01fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fre-2110000190-cd28d4d9c97312fef39aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kts-0496016180-4327e2f45b8faa892bf1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-88193f89b10383618090View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-88193f89b10383618090View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000009-88193f89b10383618090View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055332
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 Compound131765853
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available