Showing metabocard for TG(18:2(9Z,12Z)/20:0/O-18:0) (BMDB0106237)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 08:56:17 UTC
Update Date2020-04-22 20:00:14 UTC
BMDB IDBMDB0106237
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:2(9Z,12Z)/20:0/O-18:0)
DescriptionTG(18:2(9Z,12Z)/20:0/O-18:0) 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)/20:0/O-18:0) is made up of one 9Z,12Z-octadecadienoyl(R1), one eicosanoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z,12Z-Octadecadienoyl)-2-eicosanoyl-3-octadecanyl-glycerolHMDB
1-Linoleoyl-2-arachidonyl-3-stearyl-glycerolHMDB
TAG(18:2/20:0/18:0)HMDB
TAG(56:2)HMDB
TG(18:2/20:0/18:0)HMDB
TG(56:2)HMDB
Tracylglycerol(18:2/20:0/18:0)HMDB
Tracylglycerol(56:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:2(9Z,12Z)/20:0/o-18:0)Lipid Annotator
(2R)-1-[(9Z,12Z)-Octadeca-9,12-dienoyloxy]-3-(octadecyloxy)propan-2-yl icosanoic acidGenerator
Chemical FormulaC59H112O5
Average Molecular Weight901.54
Monoisotopic Molecular Weight900.850976706
IUPAC Name(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecyloxy)propan-2-yl icosanoate
Traditional Name(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecyloxy)propan-2-yl icosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C59H112O5/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(61)64-57(55-62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)56-63-58(60)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h18,21,27,31,57H,4-17,19-20,22-26,28-30,32-56H2,1-3H3/b21-18-,31-27-/t57-/m1/s1
InChI KeyXYFSTETYCVWOEN-KLWJSLDDSA-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
logP10.98ALOGPS
logP22.14ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity280.58 m³·mol⁻¹ChemAxon
Polarizability123.58 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, Positivesplash10-0w2a-0092033023-1a9f38a36498b1147196View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gxt-0092002220-b99791cfb989cc453748View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-0091001330-c6d756a1c9dd89d80955View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fs-0092012020-dd2b922d100c4b3a0887View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-0092001000-65bcbaab91b90c2174d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0403-2092000000-87bbb48a975640410917View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udj-4081024439-db7d68f0611a24505bedView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fs-9140001410-1a2540246357915b660fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mk-7879111300-dee62e56a7f476d76112View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0045024090-8f6729235546c70f38c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05p9-0059021010-7eeec68f89d049cd70eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08i0-2098001000-3c1d829efed980d23d07View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0052470
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 Compound131763148
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available