Showing metabocard for TG(22:0/22:0/O-18:0) (BMDB0100649)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 00:34:01 UTC
Update Date2020-04-22 19:24:45 UTC
BMDB IDBMDB0100649
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:0/22:0/O-18:0)
DescriptionTG(22:0/22:0/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(22:0/22:0/O-18:0) is made up of one docosanoyl(R1), one docosanoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Behenoyl-2-behenoyl-3-stearyl-glycerolHMDB
1-Docosanoyl-2-docosanoyl-3-octadecanyl-glycerolHMDB
TAG(22:0/22:0/18:0)HMDB
TAG(62:0)HMDB
TG(22:0/22:0/18:0)HMDB
TG(62:0)HMDB
Tracylglycerol(22:0/22:0/18:0)HMDB
Tracylglycerol(62:0)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:0/22:0/o-18:0)Lipid Annotator
(2R)-1-(Docosanoyloxy)-3-(octadecyloxy)propan-2-yl docosanoic acidGenerator
Chemical FormulaC65H128O5
Average Molecular Weight989.734
Monoisotopic Molecular Weight988.976177222
IUPAC Name(2R)-1-(docosanoyloxy)-3-(octadecyloxy)propan-2-yl docosanoate
Traditional Name(2R)-1-(docosanoyloxy)-3-(octadecyloxy)propan-2-yl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C65H128O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-62-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h63H,4-62H2,1-3H3/t63-/m1/s1
InChI KeyVURUIKNZTNJDFB-AFLCPGBUSA-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
logP10.72ALOGPS
logP25.53ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count64ChemAxon
Refractivity305.95 m³·mol⁻¹ChemAxon
Polarizability139.31 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, Positivesplash10-0072-0027009128-2c0d3b3f0b9a68347cbfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ul1-0079004343-b514981461649708fcd0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue9-0095002574-8e42410478b1ea71eb64View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0019003003-e473ec2b99433200fdf0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-0029002000-e13ac13adbfb31f6a08fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-1039000000-42384e053c36758e2c4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0006004009-5ed6f584f9f45493db2aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000j-0009003001-2f36f3192131a8bff76fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-1009001100-3b3ad0631428e0011422View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-3112003019-4cbc15cc35b48e366ddfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9427002132-b423ed6e5d8e25e3b368View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ed-4319100000-a7344c6f75bb4bf33ac5View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0046405
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 Compound131757329
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available