Showing metabocard for TG(18:0/22:0/i-18:0) (BMDB0090756)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 15:16:29 UTC
Update Date2020-04-22 18:45:55 UTC
BMDB IDBMDB0090756
Secondary Accession Numbers
  • BMDB90756
Metabolite Identification
Common NameTG(18:0/22:0/i-18:0)
DescriptionTG(18:0/22:0/i-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(18:0/22:0/i-18:0) is made up of one octadecanoyl(R1), one docosanoyl(R2), and one 16-methylheptadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-octadecanoyl-2-docosanoyl-3-isooctadecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(18:0/22:0/i-18:0)Lipid Annotator, HMDB
TG(18:0/22:0/i-18:0)Lipid Annotator
TriacylglycerolLipid Annotator, HMDB
TG(58:0)Lipid Annotator, HMDB
Tracylglycerol(58:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TAG(18:0/22:0/i-18:0)Lipid Annotator, HMDB
1-stearoyl-2-behenoyl-3-isooctadecanoyl-glycerolLipid Annotator, HMDB
TAG(58:0)Lipid Annotator, HMDB
(2S)-1-[(16-Methylheptadecanoyl)oxy]-3-(octadecanoyloxy)propan-2-yl docosanoic acidGenerator, HMDB
Chemical FormulaC61H118O6
Average Molecular Weight947.609
Monoisotopic Molecular Weight946.89284152
IUPAC Name(2S)-1-[(16-methylheptadecanoyl)oxy]-3-(octadecanoyloxy)propan-2-yl docosanoate
Traditional Name(2S)-1-[(16-methylheptadecanoyl)oxy]-3-(octadecanoyloxy)propan-2-yl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C61H118O6/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-34-38-42-46-50-54-61(64)67-58(55-65-59(62)52-48-44-40-36-32-27-25-20-18-16-14-12-10-8-6-2)56-66-60(63)53-49-45-41-37-33-30-29-31-35-39-43-47-51-57(3)4/h57-58H,5-56H2,1-4H3/t58-/m0/s1
InChI KeyVHSHJIZBKSNXDA-XKJQNMSGSA-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
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell 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
logP10.58ALOGPS
logP23.21ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count59ChemAxon
Refractivity287.25 m³·mol⁻¹ChemAxon
Polarizability130.4 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, Positivesplash10-03di-0000000009-693682ab11590c174956View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-693682ab11590c174956View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fs-0000009003-1e792fd5835b8f68e7fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000t-0062007009-c328ace29bc87422efe7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01c0-0039002000-6056fc062df8ca0e9300View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-2098002000-c893d9c10bbf0667c1e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000009-35ef19e34d99a19c9402View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-35ef19e34d99a19c9402View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000000009-35ef19e34d99a19c9402View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006t-7234004019-10683e46b244a4d8b8c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9014001011-b4b9502598743d3120bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-6239000000-e1c4a9756230ba22e177View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-611126a0c737661fe735View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-611126a0c737661fe735View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fs-0000009003-b76ea562db03d99646c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000009-47d82628f8f8e7854e3eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-47d82628f8f8e7854e3eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0yvo-0040009004-1fbac0f8024faf552a56View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0109376
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB081195
KNApSAcK IDNot Available
Chemspider ID74873256
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131817454
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available