Showing metabocard for TG(18:0/22:0/18:4(6Z,9Z,12Z,15Z)) (BMDB0099296)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 21:20:58 UTC
Update Date2020-04-22 19:16:12 UTC
BMDB IDBMDB0099296
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:0/22:0/18:4(6Z,9Z,12Z,15Z))
DescriptionTG(18:0/22:0/18:4(6Z,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(18:0/22:0/18:4(6Z,9Z,12Z,15Z)) is made up of one octadecanoyl(R1), one docosanoyl(R2), and one 6Z,9Z,12Z,15Z-octadecatetraenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Octadecanoyl-2-docosanoyl-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-glycerolHMDB
1-Stearoyl-2-behenoyl-3-stearidonoyl-glycerolHMDB
TAG(18:0/22:0/18:4)HMDB
TAG(58:4)HMDB
TG(18:0/22:0/18:4)HMDB
TG(58:4)HMDB
Tracylglycerol(18:0/22:0/18:4)HMDB
Tracylglycerol(58:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:0/22:0/18:4(6Z,9Z,12Z,15Z))Lipid Annotator
Chemical FormulaC61H110O6
Average Molecular Weight939.545
Monoisotopic Molecular Weight938.830241262
IUPAC Name(2S)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-(octadecanoyloxy)propan-2-yl docosanoate
Traditional Name(2S)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-(octadecanoyloxy)propan-2-yl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C61H110O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h8,11,17,20,26,32,38,41,58H,4-7,9-10,12-16,18-19,21-25,27-31,33-37,39-40,42-57H2,1-3H3/b11-8-,20-17-,32-26-,41-38-/t58-/m1/s1
InChI KeyKDCWAZIMGWULJP-RMFNYSRHSA-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
logP10.89ALOGPS
logP21.92ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity291.77 m³·mol⁻¹ChemAxon
Polarizability125.36 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-b91d67d645b860261f8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-b91d67d645b860261f8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0btj-0000049003-7b0263cd4921497edd74View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05nr-0092011001-7c9f558a0d7862d957ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-0091001000-4af382fe585149c15a18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05qi-2093000000-63ea026b7bd9e579333dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-4115011059-71962f67812b63ba5be1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-3108000090-b02af2ee60b67266919dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-1269001030-7589de6fedce03b90d86View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-08622a6c2632ecf7a8a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-08622a6c2632ecf7a8a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0btj-0010049003-0908d9b0b7ceb11cd633View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-9afc9f9b555e9d2aad7cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-9afc9f9b555e9d2aad7cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000000009-9afc9f9b555e9d2aad7cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0057016009-384f443da365f3731930View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0019001000-f29213c6104f553e1498View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-017i-2069000000-a2b07ca87cac397e3d7dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-21188d0f4492bc6d891aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-21188d0f4492bc6d891aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0xsk-0040009004-12ea30da1abece624830View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0044824
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 Compound131755846
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available