Showing metabocard for TG(18:1(9Z)/O-18:0/20:3n6) (BMDB0104181)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 06:08:21 UTC
Update Date2020-04-22 19:47:06 UTC
BMDB IDBMDB0104181
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:1(9Z)/O-18:0/20:3n6)
DescriptionTG(18:1(9Z)/O-18:0/20:3n6) 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(18:1(9Z)/O-18:0/20:3n6) is made up of one 9Z-octadecenoyl(R1), one octadecyl(R2), and one 8Z,11Z,14Z-eicosatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Octadecenoyl)-2-octadecanyl-3-(8Z,11Z,14Z-eicosatrienoyl)-glycerolHMDB
1-Oleoyl-2-stearyl-3-homo-g-linolenoyl-glycerolHMDB
TAG(18:1/18:0/20:3)HMDB
TAG(18:1/18:0/20:3n6)HMDB
TAG(18:1/18:0/20:3W6)HMDB
TAG(56:4)HMDB
TG(18:1/18:0/20:3)HMDB
TG(18:1/18:0/20:3n6)HMDB
TG(18:1/18:0/20:3W6)HMDB
TG(56:4)HMDB
Tracylglycerol(18:1/18:0/20:3)HMDB
Tracylglycerol(18:1/18:0/20:3n6)HMDB
Tracylglycerol(18:1/18:0/20:3W6)HMDB
Tracylglycerol(56:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:1(9Z)/o-18:0/20:3n6)Lipid Annotator
(2S)-3-[(9Z)-Octadec-9-enoyloxy]-2-(octadecyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoic acidGenerator
Chemical FormulaC59H108O5
Average Molecular Weight897.508
Monoisotopic Molecular Weight896.819676578
IUPAC Name(2S)-3-[(9Z)-octadec-9-enoyloxy]-2-(octadecyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Traditional Name(2S)-3-[(9Z)-octadec-9-enoyloxy]-2-(octadecyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C59H108O5/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/h16,19,25,27-28,31-32,35,57H,4-15,17-18,20-24,26,29-30,33-34,36-56H2,1-3H3/b19-16-,28-25-,31-27-,35-32-/t57-/m0/s1
InChI KeyWQIWRVUVCZREGA-MAEZBASSSA-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
logP11.04ALOGPS
logP21.41ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity282.81 m³·mol⁻¹ChemAxon
Polarizability120.87 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, Positivesplash10-0171-0092025050-eed1529f9d5e3b514bf4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-0093002220-0d94b4a0704e6eff023aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000j-0091001420-549536dd65ac43277679View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06ss-0093002020-63da1610b550655d362bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06sr-0094000000-72d5809ef351ddb645f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bu9-2094000000-595d04e002589a3e837aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-2131024390-218901b629e2aeea2c0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-9110001630-32e2615def25500a0286View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-2339005200-ecd4dee3211e764def26View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4j-0049022020-38b18354f1ce4d73110bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0069020000-3ef5e698c4804112e191View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-4097000000-5dbe29dc3a3e0c9a61b4View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0050289
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 Compound131761041
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available