Showing metabocard for TG(i-24:0/a-25:0/a-25:0)[rac] (BMDB0074335)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 03:33:20 UTC
Update Date2020-04-22 17:01:53 UTC
BMDB IDBMDB0074335
Secondary Accession Numbers
  • BMDB74335
Metabolite Identification
Common NameTG(i-24:0/a-25:0/a-25:0)[rac]
DescriptionTG(i-24:0/a-25:0/a-25:0) 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/a-25:0/a-25:0) is made up of one 22-methyltricosanoyl(R1), one 22-methyltetracosanoyl(R2), and one 22-methyltetracosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isotetracosanoyl-2-anteisopentacosanoyl-3-anteisopentacosanoyl-glycerolSMPDB, HMDB
TG(i-24:0/a-25:0/a-25:0)SMPDB, HMDB
TG(74:0)SMPDB, HMDB
Tag(i-24:0/a-25:0/a-25:0)SMPDB, HMDB
Tag(74:0)SMPDB, HMDB
Triacylglycerol(i-24:0/a-25:0/a-25:0)SMPDB, HMDB
Triacylglycerol(74:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
TG(i-24:0/a-25:0/a-25:0)[rac]Lipid Annotator
Tracylglycerol(i-24:0/a-25:0/a-25:0)Lipid Annotator, HMDB
Tracylglycerol(74:0)Lipid Annotator, HMDB
Chemical FormulaC77H150O6
Average Molecular Weight1172.041
Monoisotopic Molecular Weight1171.14324255
IUPAC Name(2S)-1-[(22-methyltetracosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propan-2-yl 22-methyltetracosanoate
Traditional Name(2S)-1-[(22-methyltetracosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propan-2-yl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C77H150O6/c1-7-72(5)64-58-52-46-40-34-28-22-16-10-13-19-25-31-37-43-49-55-61-67-76(79)82-70-74(69-81-75(78)66-60-54-48-42-36-30-24-18-12-9-15-21-27-33-39-45-51-57-63-71(3)4)83-77(80)68-62-56-50-44-38-32-26-20-14-11-17-23-29-35-41-47-53-59-65-73(6)8-2/h71-74H,7-70H2,1-6H3/t72?,73?,74-/m0/s1
InChI KeyOCBSODQNKUCVLU-NFDRFVMRSA-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
logP10.27ALOGPS
logP30.01ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count73ChemAxon
Refractivity360.76 m³·mol⁻¹ChemAxon
Polarizability163.92 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, Positivesplash10-000i-0900000000-6f7cae3a7625d1eb4d5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-6f7cae3a7625d1eb4d5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fe0-0700000990-45277941021233d3b714View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-4903000200-23c64d08891ace6a2e5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pi9-9304000110-0c4193300c1f28b6e528View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-3509400000-5e8231270e4dc8825b22View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-ceba106b7ab02955e3baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-ceba106b7ab02955e3baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ukr-0703000990-0b4b04c74e0b791770daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0907200330-a151e2fbe3cebe190ccaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0006900210-82d86f5a8de177503f0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0api-1009300200-a9896f5d6c7784ffb3d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-0178ec1ee4a916a3dddaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-0178ec1ee4a916a3dddaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a9o-0909000990-caf8af01ee81c65d7e6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-97116b2d129547cedc2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-97116b2d129547cedc2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0900000000-97116b2d129547cedc2cView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0070958
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB042959
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