Showing metabocard for TG(21:0/i-18:0/a-13:0)[rac] (BMDB0070824)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 21:47:34 UTC
Update Date2020-04-22 16:39:37 UTC
BMDB IDBMDB0070824
Secondary Accession Numbers
  • BMDB70824
Metabolite Identification
Common NameTG(21:0/i-18:0/a-13:0)[rac]
DescriptionTG(21:0/i-18:0/a-13:0) 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(21:0/i-18:0/a-13:0) is made up of one heneicosanoyl(R1), one 16-methylheptadecanoyl(R2), and one 10-methyldodecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-heneicosyloyl-2-isooctadecanoyl-3-anteisotridecanoyl-glycerolSMPDB, HMDB
TG(21:0/i-18:0/a-13:0)SMPDB, HMDB
TG(52:0)SMPDB, HMDB
Tag(21:0/i-18:0/a-13:0)SMPDB, HMDB
Tag(52:0)SMPDB, HMDB
Triacylglycerol(21:0/i-18:0/a-13:0)SMPDB, HMDB
Triacylglycerol(52:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
TG(21:0/i-18:0/a-13:0)[rac]Lipid Annotator
Tracylglycerol(21:0/i-18:0/a-13:0)Lipid Annotator, HMDB
Tracylglycerol(52:0)Lipid Annotator, HMDB
Chemical FormulaC55H106O6
Average Molecular Weight863.447
Monoisotopic Molecular Weight862.798941133
IUPAC Name(2S)-3-[(10-methyldodecanoyl)oxy]-2-[(16-methylheptadecanoyl)oxy]propyl henicosanoate
Traditional Name(2S)-3-[(10-methyldodecanoyl)oxy]-2-[(16-methylheptadecanoyl)oxy]propyl henicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C55H106O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-35-40-45-53(56)59-48-52(49-60-54(57)46-41-36-32-31-34-39-44-51(5)7-2)61-55(58)47-42-37-30-27-24-21-20-22-25-28-33-38-43-50(3)4/h50-52H,6-49H2,1-5H3/t51?,52-/m0/s1
InChI KeyNXEXZADNYBGMSW-KRIWGXSWSA-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
logP10.51ALOGPS
logP20.39ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity259.59 m³·mol⁻¹ChemAxon
Polarizability117.12 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-0000000090-0b297ecc356d1befc4b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-0b297ecc356d1befc4b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01tt-0000094030-13e916037cde2dbf346aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08i1-0489030020-22bac30da2f538f37b56View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06vj-0389010000-48072bc6d49fc9bfe7fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07gi-3395000000-1e2a3c057db82f4bb86bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-07226c06cd19fb8c921bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-07226c06cd19fb8c921bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000090-07226c06cd19fb8c921bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-93d8699dad5e4e368621View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-93d8699dad5e4e368621View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01rb-0000094030-f03946e4144771a33089View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-6231022090-0c6cd2e48ae804889312View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avi-9230011110-6abab529e6463bae3421View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9256002000-4967d556da4a32ef5d82View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-1faf87895f2770b7ee12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-1faf87895f2770b7ee12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01jo-0040090040-f08db2b4ea1da0c51caeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0044051090-c1a1a0e578e6a4f18cfcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0059010000-ff9aff40a2ce34f8741bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06vi-2169010000-e844d5aae08912024cc6View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0067447
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB039461
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131774905
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available