Showing metabocard for TG(i-22:0/i-18:0/8:0) (BMDB0071345)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 22:20:37 UTC
Update Date2020-04-22 16:42:57 UTC
BMDB IDBMDB0071345
Secondary Accession Numbers
  • BMDB71345
Metabolite Identification
Common NameTG(i-22:0/i-18:0/8:0)
DescriptionTG(i-22:0/i-18:0/8:0) 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(i-22:0/i-18:0/8:0) is made up of one 20-methylheneicosanoyl(R1), one 16-methylheptadecanoyl(R2), and one octanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isodocosanoyl-2-isooctadecanoyl-3-capryloyl-glycerolSMPDB, HMDB
TG(i-22:0/i-18:0/8:0)SMPDB
TG(48:0)SMPDB, HMDB
Tag(i-22:0/i-18:0/8:0)SMPDB, HMDB
Tag(48:0)SMPDB, HMDB
Triacylglycerol(i-22:0/i-18:0/8:0)SMPDB, HMDB
Triacylglycerol(48:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(i-22:0/i-18:0/8:0)Lipid Annotator, HMDB
Tracylglycerol(48:0)Lipid Annotator, HMDB
1-isodocosanoyl-2-isooctadecanoyl-3-octanoyl-glycerolLipid Annotator, HMDB
Chemical FormulaC51H98O6
Average Molecular Weight807.339
Monoisotopic Molecular Weight806.736340876
IUPAC Name(2R)-2-[(16-methylheptadecanoyl)oxy]-3-(octanoyloxy)propyl 20-methylhenicosanoate
Traditional Name(2R)-2-[(16-methylheptadecanoyl)oxy]-3-(octanoyloxy)propyl 20-methylhenicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C51H98O6/c1-6-7-8-29-36-41-49(52)55-44-48(57-51(54)43-38-33-28-24-20-16-15-18-22-26-31-35-40-47(4)5)45-56-50(53)42-37-32-27-23-19-14-12-10-9-11-13-17-21-25-30-34-39-46(2)3/h46-48H,6-45H2,1-5H3/t48-/m1/s1
InChI KeyNJFQXXKNBYAQRB-QSCHNALKSA-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
logP10.35ALOGPS
logP18.61ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity241.19 m³·mol⁻¹ChemAxon
Polarizability109.02 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, Positivesplash10-00di-0000000090-2dcd9d1c90fb060e2d76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-2dcd9d1c90fb060e2d76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07or-0000999070-3b882374f6dc70efd5bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-009l-0849020020-c298bdaa95f4a87d0001View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-009l-1829000000-b4294f4d45a36f3f98daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000f-7898000000-c4ea52b8d7987a06d10cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0617234090-b2c3da289779e195867aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08i3-0529001000-80e5e6de60bef54fa483View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-055o-2938001000-a210f17d2e3d99916b9cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-497b97a123d4ddbee56bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-497b97a123d4ddbee56bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-04mk-0009099090-666fc5b714588d730b32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-c9b5cf0ac5a5011ec584View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-c9b5cf0ac5a5011ec584View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07or-0111999070-7ecd4173f7d522b80637View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5250112190-7c819e54b1b89ce2ba92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06dr-9463002210-d12594dcce0c76446ea1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05ng-9628000000-d5a415aa374e8020e5f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-feacb9716f0cce2e39b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-feacb9716f0cce2e39b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000090-feacb9716f0cce2e39b9View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0067968
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB039978
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131775352
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available