Showing metabocard for TG(i-21:0/22:0/i-12:0) (BMDB0070260)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 21:12:40 UTC
Update Date2020-04-22 16:36:03 UTC
BMDB IDBMDB0070260
Secondary Accession Numbers
  • BMDB70260
Metabolite Identification
Common NameTG(i-21:0/22:0/i-12:0)
DescriptionTG(i-21:0/22:0/i-12:0) 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-21:0/22:0/i-12:0) is made up of one 19-methyleicosanoyl(R1), one docosanoyl(R2), and one 10-methylundecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isoheneicosanoyl-2-behenoyl-3-isododecanoyl-glycerolSMPDB, HMDB
TG(i-21:0/22:0/i-12:0)SMPDB
TG(55:0)SMPDB, HMDB
Tag(i-21:0/22:0/i-12:0)SMPDB, HMDB
Tag(55:0)SMPDB, HMDB
Triacylglycerol(i-21:0/22:0/i-12:0)SMPDB, HMDB
Triacylglycerol(55:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-isoheneicosanoyl-2-docosanoyl-3-isododecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(55:0)Lipid Annotator, HMDB
Tracylglycerol(i-21:0/22:0/i-12:0)Lipid Annotator, HMDB
(2S)-1-[(19-Methylicosanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propan-2-yl docosanoic acidGenerator, HMDB
Chemical FormulaC58H112O6
Average Molecular Weight905.528
Monoisotopic Molecular Weight904.845891326
IUPAC Name(2S)-1-[(19-methylicosanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propan-2-yl docosanoate
Traditional Name(2S)-1-[(19-methylicosanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propan-2-yl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C58H112O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-30-33-40-45-50-58(61)64-55(52-63-57(60)49-44-39-35-34-37-42-47-54(4)5)51-62-56(59)48-43-38-32-29-26-23-21-18-19-22-25-28-31-36-41-46-53(2)3/h53-55H,6-52H2,1-5H3/t55-/m0/s1
InChI KeyQBRMAWFLLQXVBT-GNFJTHHVSA-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 locationsNot Available
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
logP10.48ALOGPS
logP21.72ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity273.39 m³·mol⁻¹ChemAxon
Polarizability123.96 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, Positivesplash10-00di-0000000009-c705e8a6fbb38d1be275View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-c705e8a6fbb38d1be275View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar0-0001090403-b376340f60a9fa62c25fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-00c6dd835d7efaa7b0b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-00c6dd835d7efaa7b0b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000009-00c6dd835d7efaa7b0b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-6306030219-36137738b1c818fe8297View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9307020321-6c80e42a41fbf948becfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abi-5519000000-d2e56d3d68e65fecd080View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0306050009-e0fddb09de1e39799156View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016r-0119010000-6b0316e04fe4498688e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05y1-1209010000-205cbcf11b6967458f50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-03016e1fa888e42abf74View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-03016e1fa888e42abf74View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0dx0-0040090004-fc22edf9e7f9648821edView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0066883
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB038901
KNApSAcK IDNot Available
Chemspider ID74857912
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131774388
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available