Showing metabocard for TG(i-24:0/i-24:0/i-22:0) (BMDB0073182)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-05 04:02:47 UTC
Update Date2020-04-22 16:54:35 UTC
BMDB IDBMDB0073182
Secondary Accession Numbers
  • BMDB73182
Metabolite Identification
Common NameTG(i-24:0/i-24:0/i-22:0)
DescriptionTG(i-24:0/i-24:0/i-22:0) 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-24:0/i-24:0/i-22:0) is made up of one 22-methyltricosanoyl(R1), one 22-methyltricosanoyl(R2), and one 20-methylheneicosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isotetracosanoyl-2-isotetracosanoyl-3-isodocosanoyl-glycerolSMPDB, HMDB
TG(i-24:0/i-24:0/i-22:0)SMPDB
TG(70:0)SMPDB, HMDB
Tag(i-24:0/i-24:0/i-22:0)SMPDB, HMDB
Tag(70:0)SMPDB, HMDB
Triacylglycerol(i-24:0/i-24:0/i-22:0)SMPDB, HMDB
Triacylglycerol(70:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(i-24:0/i-24:0/i-22:0)Lipid Annotator, HMDB
Tracylglycerol(70:0)Lipid Annotator, HMDB
Chemical FormulaC73H142O6
Average Molecular Weight1115.933
Monoisotopic Molecular Weight1115.080642292
IUPAC Name(2S)-1-[(20-methylhenicosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propan-2-yl 22-methyltricosanoate
Traditional Name(2S)-1-[(20-methylhenicosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propan-2-yl 22-methyltricosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C73H142O6/c1-67(2)59-53-47-41-35-29-23-17-11-7-9-13-20-26-32-38-44-50-56-62-71(74)77-65-70(66-78-72(75)63-57-51-45-39-33-27-21-16-15-19-25-31-37-43-49-55-61-69(5)6)79-73(76)64-58-52-46-40-34-28-22-14-10-8-12-18-24-30-36-42-48-54-60-68(3)4/h67-70H,7-66H2,1-6H3/t70-/m0/s1
InChI KeyWHKRNSAKGRVIEL-YOCANWPGSA-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
logP10.23ALOGPS
logP28.23ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count69ChemAxon
Refractivity342.36 m³·mol⁻¹ChemAxon
Polarizability155.7 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, Positivesplash10-001i-0900000000-ee0cae73378e565db114View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-ee0cae73378e565db114View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ot-0300000900-26281d83de55cd2cbc36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02g2-0109000100-bd74fb30815c7d2fa465View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01bj-0009000000-a817009b1c4116e0d3ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01bj-2009000000-791d275993771aea4ce2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0908100700-ef05222c8d50a8bcbff3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-0009100100-9089d58bdb3e7b8c06c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1009000100-3b294f74567921e92627View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-7c6c64b2c85a5b9aee39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-7c6c64b2c85a5b9aee39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ur2-0909000900-354d4bafc7fc01ba45e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-5902000400-ca93f07593509702ffc6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-9313000300-d726792fa7eb3056524bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfu-3609300020-8ebeb3d9cceb6ec01552View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-54125e3d412fa9dd929fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-54125e3d412fa9dd929fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0900000000-54125e3d412fa9dd929fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-ce5d40c2631e67c41092View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-ce5d40c2631e67c41092View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ot-0301000900-6b1fe7876062ee462aa0View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0069805
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB041806
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available