Showing metabocard for TG(18:2(9Z,12Z)/O-18:0/20:4(8Z,11Z,14Z,17Z)) (BMDB0106571)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 09:21:25 UTC
Update Date2020-04-22 20:02:21 UTC
BMDB IDBMDB0106571
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:2(9Z,12Z)/O-18:0/20:4(8Z,11Z,14Z,17Z))
DescriptionTG(18:2(9Z,12Z)/O-18:0/20:4(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(18:2(9Z,12Z)/O-18:0/20:4(8Z,11Z,14Z,17Z)) is made up of one 9Z,12Z-octadecadienoyl(R1), one octadecyl(R2), and one 8Z,11Z,14Z,17Z-eicosapentaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z,12Z-Octadecadienoyl)-2-octadecanyl-3-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycerolHMDB
1-Linoleoyl-2-stearyl-3-eicsoatetraenoyl-glycerolHMDB
TAG(18:2/18:0/20:4)HMDB
TAG(56:6)HMDB
TG(18:2/18:0/20:4)HMDB
TG(56:6)HMDB
Tracylglycerol(18:2/18:0/20:4)HMDB
Tracylglycerol(56:6)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:2(9Z,12Z)/o-18:0/20:4(8Z,11Z,14Z,17Z))Lipid Annotator
(2S)-3-[(9Z,12Z)-Octadeca-9,12-dienoyloxy]-2-(octadecyloxy)propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoic acidGenerator
Chemical FormulaC59H104O5
Average Molecular Weight893.476
Monoisotopic Molecular Weight892.788376449
IUPAC Name(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(octadecyloxy)propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
Traditional Name(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(octadecyloxy)propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C59H104O5/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(61)64-56-57(62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)55-63-58(60)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h7,10,16,18-19,21,25,27-28,31-32,35,57H,4-6,8-9,11-15,17,20,22-24,26,29-30,33-34,36-56H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,31-27-,35-32-/t57-/m0/s1
InChI KeyAITROQFCEMLENH-XIXQBNMPSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentAlkyldiacylglycerols
Alternative Parents
Substituents
  • Alkyldiacylglycerol
  • Glycerol ether
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • 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
  • 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
logP11.05ALOGPS
logP20.69ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity285.04 m³·mol⁻¹ChemAxon
Polarizability118.23 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, Positivesplash10-03du-0092025050-68d4428e79e82dc01bb7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dr-0093002120-92f30346167b0a45332cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01w1-0091001220-7b4a4fd0d4d0a5972b3aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0h0c-0093002020-095f1f32ca825ca6428aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0h09-0094000000-1a7b24a94f3697d74c8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0h09-2094000000-dd04bce3d1685e2913dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01p6-2131013390-5f0f93288c1188a0b98bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-9110001750-bb77f9be3f76aea8d6dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ej-2486019610-e600fc4f65f71eeba6d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ufr-0059032020-1f216ab45d596f022e6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-0049011000-b6158fc4a3a1ddbf8fd6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdi-7197000000-4977dbb6a5ad72c3996eView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0052841
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 Compound131763492
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available