Showing metabocard for TG(21:0/a-15:0/a-21:0)[rac] (BMDB0069076)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 20:19:51 UTC
Update Date2020-04-22 16:28:32 UTC
BMDB IDBMDB0069076
Secondary Accession Numbers
  • BMDB69076
Metabolite Identification
Common NameTG(21:0/a-15:0/a-21:0)[rac]
DescriptionTG(21:0/a-15:0/a-21:0) 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/a-15:0/a-21:0) is made up of one heneicosanoyl(R1), one 12-methyltetradecanoyl(R2), and one 18-methyleicosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-heneicosyloyl-2-anteisopentadecanoyl-3-anteisoheneicosanoyl-glycerolSMPDB, HMDB
TG(21:0/a-15:0/a-21:0)SMPDB, HMDB
TG(57:0)SMPDB, HMDB
Tag(21:0/a-15:0/a-21:0)SMPDB, HMDB
Tag(57:0)SMPDB, HMDB
Triacylglycerol(21:0/a-15:0/a-21:0)SMPDB, HMDB
Triacylglycerol(57:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(21:0/a-15:0/a-21:0)Lipid Annotator, HMDB
Tracylglycerol(57:0)Lipid Annotator, HMDB
TG(21:0/a-15:0/a-21:0)[rac]Lipid Annotator
Chemical FormulaC60H116O6
Average Molecular Weight933.582
Monoisotopic Molecular Weight932.877191455
IUPAC Name(2S)-3-[(18-methylicosanoyl)oxy]-2-[(12-methyltetradecanoyl)oxy]propyl henicosanoate
Traditional Name(2S)-3-[(18-methylicosanoyl)oxy]-2-[(12-methyltetradecanoyl)oxy]propyl henicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C60H116O6/c1-6-9-10-11-12-13-14-15-16-17-18-19-23-26-29-35-40-45-50-58(61)64-53-57(66-60(63)52-47-42-37-32-31-34-39-44-49-56(5)8-3)54-65-59(62)51-46-41-36-30-27-24-21-20-22-25-28-33-38-43-48-55(4)7-2/h55-57H,6-54H2,1-5H3/t55?,56?,57-/m0/s1
InChI KeyVUQJXYPLPZBBNI-WOBUZJGQSA-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
logP10.61ALOGPS
logP22.61ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count57ChemAxon
Refractivity282.59 m³·mol⁻¹ChemAxon
Polarizability127.86 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, Positivesplash10-0udi-0000000009-17a624689fa0f3e94e77View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-17a624689fa0f3e94e77View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5f-0000009003-d6882f5e944efb7c3497View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0029001001-ce6cbee5135ceecff3d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0029000000-63697ea2daae2d496693View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-2049000000-690aad99112a7b7d1cb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-003r-0027014109-32be4b6e07c6b6241211View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016r-0079002000-2df2ec8c58d62d0001e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-1039010000-b495734ba6f975aa9f9bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000009-d7f05de9d3dda2286747View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-d7f05de9d3dda2286747View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5c-0000009003-359df811e4a2d3c2fd48View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-9922656021d8d8250343View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-9922656021d8d8250343View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fk-0004009004-f8341181e5ab4d8d0a8bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053r-4342003109-aa701ddc2e5abf0b346dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9343002112-a66ba4415f069fcef339View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-5479011200-28d646ed987b67547d96View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-01625f75b4b4ba783a5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-01625f75b4b4ba783a5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000009-01625f75b4b4ba783a5cView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0065698
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB037726
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131773270
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available