Showing metabocard for TG(22:0/i-15:0/8:0) (BMDB0071824)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 22:57:57 UTC
Update Date2020-04-22 16:45:59 UTC
BMDB IDBMDB0071824
Secondary Accession Numbers
  • BMDB71824
Metabolite Identification
Common NameTG(22:0/i-15:0/8:0)
DescriptionTG(22:0/i-15:0/8:0) 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(22:0/i-15:0/8:0) is made up of one docosanoyl(R1), one 13-methyltetradecanoyl(R2), and one octanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-behenoyl-2-isopentadecanoyl-3-capryloyl-glycerolSMPDB, HMDB
TG(22:0/i-15:0/8:0)SMPDB
TG(45:0)SMPDB, HMDB
Tag(22:0/i-15:0/8:0)SMPDB, HMDB
Tag(45:0)SMPDB, HMDB
Triacylglycerol(22:0/i-15:0/8:0)SMPDB, HMDB
Triacylglycerol(45:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-docosanoyl-2-isopentadecanoyl-3-capryloyl-glycerolLipid Annotator, HMDB
Tracylglycerol(45:0)Lipid Annotator, HMDB
1-behenoyl-2-isopentadecanoyl-3-octanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(22:0/i-15:0/8:0)Lipid Annotator, HMDB
Chemical FormulaC48H92O6
Average Molecular Weight765.258
Monoisotopic Molecular Weight764.689390682
IUPAC Name(2R)-2-[(13-methyltetradecanoyl)oxy]-3-(octanoyloxy)propyl docosanoate
Traditional Name(2R)-2-[(13-methyltetradecanoyl)oxy]-3-(octanoyloxy)propyl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C48H92O6/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-25-28-32-36-40-47(50)53-43-45(42-52-46(49)39-35-30-10-8-6-2)54-48(51)41-37-33-29-26-23-24-27-31-34-38-44(3)4/h44-45H,5-43H2,1-4H3/t45-/m1/s1
InChI KeyDJBDYOJYAGYRGA-WBVITSLISA-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
logP10.37ALOGPS
logP17.43ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity227.43 m³·mol⁻¹ChemAxon
Polarizability102.8 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-0000000900-a4d2ee80ca7c3e155be8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000900-a4d2ee80ca7c3e155be8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fr-0000999700-a4d15cbf9d96ae06a80cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-009f-0948020200-7a59406c40fd5d0255a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0076-1938000000-608d3083d0d6e1de92c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000f-6967000000-11f11d99ad613ea3f7bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-5130111900-81143132b4b4f150bc5eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05di-9231002100-4084aa2be0e83277acfcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05bg-9444000000-02038434252f5a1f87deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000900-a70bfb7c161cdcd59cc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000900-a70bfb7c161cdcd59cc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000900-a70bfb7c161cdcd59cc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000900-ff24e7a6b2a2a0f76d7fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000900-ff24e7a6b2a2a0f76d7fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fr-0111999700-844e4f9d9e61d04371f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000900-d67d8405be9ea658402fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000900-d67d8405be9ea658402fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ba-0009099900-d1786a065e7889cba196View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03du-0534224900-b406fbb3b2cad6bef839View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01bc-0694001000-b2e4816ea67b90be66ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-1954001000-935b4e6974bc89fd9c45View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0068447
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB040455
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131775770
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available