Showing metabocard for TG(18:0/18:1(9Z)/20:1(11Z)) (BMDB0096849)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:17:56 UTC
Update Date2020-05-20 22:38:31 UTC
BMDB IDBMDB0096849
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:0/18:1(9Z)/20:1(11Z))
DescriptionTG(18:0/18:1(9Z)/20:1(11Z)) 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(18:0/18:1(9Z)/20:1(11Z)) is made up of one octadecanoyl(R1), one 9Z-octadecenoyl(R2), and one 11Z-eicosenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Stearoyl-2-oleoyl-3-eicosenoyl-glycerolHMDB
TAG(18:0/18:1/20:1)HMDB
TAG(18:0/18:1n9/20:1n9)HMDB
TAG(18:0/18:1W9/20:1W9)HMDB
TAG(56:2)HMDB
TG(18:0/18:1/20:1)HMDB
TG(18:0/18:1n9/20:1n9)HMDB
TG(18:0/18:1W9/20:1W9)HMDB
TG(56:2)HMDB
Tracylglycerol(18:0/18:1/20:1)HMDB
Tracylglycerol(18:0/18:1n9/20:1n9)HMDB
Tracylglycerol(18:0/18:1W9/20:1W9)HMDB
Tracylglycerol(56:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Octadecanoyl-2-(9Z-octadecenoyl)-3-(11-eicosenoyl)-glycerolHMDB
TG(18:0/18:1(9Z)/20:1(11Z))Lipid Annotator
Chemical FormulaC59H110O6
Average Molecular Weight915.523
Monoisotopic Molecular Weight914.830241262
IUPAC Name(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl (11Z)-icos-11-enoate
Traditional Name(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl (11Z)-icos-11-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C59H110O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h25,27-28,31,56H,4-24,26,29-30,32-55H2,1-3H3/b28-25-,31-27-/t56-/m0/s1
InChI KeyOWMDNFFJJVRJMG-NPFPARCISA-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
logP10.75ALOGPS
logP21.76ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity280.33 m³·mol⁻¹ChemAxon
Polarizability123.42 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, Positivesplash10-001i-0000000009-32430fc76e9f56ba0fb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-32430fc76e9f56ba0fb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000009002-712cb4d7889833efd1fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05o3-0092002001-0df8407a3cdafa2c3c06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0apl-0095001000-73f1512db89e6f260496View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05o3-2093000000-bee5e3e10486aea86348View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-3231007229-89dec3e8d02f481f4820View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avi-9330002220-c76a412d2682241bfa44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066v-4479002000-ed04828f89a2e8647d9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-54996cf7291955cc6849View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-54996cf7291955cc6849View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ri-0004009004-18007dcef9c43b205032View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-af21d080294851ef8015View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-af21d080294851ef8015View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000009-af21d080294851ef8015View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-8a23face6753c1e59168View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-8a23face6753c1e59168View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0010009002-0361e485f5c27b069f6eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03e9-0067008009-131dc863db82bcf757c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-0039001000-af25462a8995aea1f29cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-2079001000-0375642c0dc8f538d5b9View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0005404
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023682
KNApSAcK IDNot Available
Chemspider ID7823347
KEGG Compound IDC00422
BioCyc IDTriacylglycerols
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25240375
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available