Showing metabocard for TG(20:0/20:0/i-15:0) (BMDB0067552)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 19:21:44 UTC
Update Date2020-04-22 16:18:54 UTC
BMDB IDBMDB0067552
Secondary Accession Numbers
  • BMDB67552
Metabolite Identification
Common NameTG(20:0/20:0/i-15:0)
DescriptionTG(20:0/20:0/i-15:0) 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(20:0/20:0/i-15:0) is made up of one eicosanoyl(R1), one eicosanoyl(R2), and one 13-methyltetradecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Arachidoyl-2-arachidoyl-3-isopentadecanoyl-glycerolHMDB
TG(55:0)HMDB
Tag(20:0/20:0/i-15:0)HMDB
Tag(55:0)HMDB
Triacylglycerol(20:0/20:0/i-15:0)HMDB
Triacylglycerol(55:0)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Eicosanoyl-2-eicosanoyl-3-isopentadecanoyl-glycerolHMDB
Tracylglycerol(20:0/20:0/i-15:0)HMDB
1-Arachidonyl-2-arachidonyl-3-isopentadecanoyl-glycerolHMDB
Tracylglycerol(55:0)HMDB
TG(20:0/20:0/i-15:0)SMPDB
Chemical FormulaC58H112O6
Average Molecular Weight905.528
Monoisotopic Molecular Weight904.845891326
IUPAC Name(2S)-1-(icosanoyloxy)-3-[(13-methyltetradecanoyl)oxy]propan-2-yl icosanoate
Traditional Name(2S)-1-(icosanoyloxy)-3-[(13-methyltetradecanoyl)oxy]propan-2-yl icosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C58H112O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41-45-49-56(59)62-52-55(53-63-57(60)50-46-42-38-35-31-32-36-40-44-48-54(3)4)64-58(61)51-47-43-39-34-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h54-55H,5-53H2,1-4H3/t55-/m0/s1
InChI KeyMPGNAHKAGWBCOX-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 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
logP10.58ALOGPS
logP21.88ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity273.44 m³·mol⁻¹ChemAxon
Polarizability124.06 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, Positivesplash10-00di-0000000009-e70e5c7e6252f8ee8c86View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-e70e5c7e6252f8ee8c86View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fx-0000099007-4e94a007ec915aeb2ba0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0093011001-641e89baf6413548da95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-0095000000-517c725e9a7041800ee0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-2195000000-e9a8672c92902f04daf7View 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, Positivesplash10-00di-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, Positivesplash10-08fx-0030099007-ba4a65f58a9cec2566d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udl-0036042009-0e3297426b5720b40033View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01pc-0039010000-9e928e0dd6afe530aee6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08g3-1049020000-8523a543deb554b90c92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-7220031119-5c23d6a5161683c8a9aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9220011311-8702ef4a651c5eb49386View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-8397101100-0bc191943efc5e257261View 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, Positivesplash10-01ot-0090090009-44fbfc2864d568b1f9e6View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0064171
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB036205
KNApSAcK IDNot Available
Chemspider ID59665737
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131771803
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available