Showing metabocard for TG(12:0/a-25:0/i-14:0)[rac] (BMDB0077906)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 06:11:10 UTC
Update Date2020-04-22 17:24:45 UTC
BMDB IDBMDB0077906
Secondary Accession Numbers
  • BMDB77906
Metabolite Identification
Common NameTG(12:0/a-25:0/i-14:0)[rac]
DescriptionTG(12:0/a-25:0/i-14:0)[rac] 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. Based on a literature review very few articles have been published on TG(12:0/a-25:0/i-14:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-dodecanoyl-2-anteisopentacosanoyl-3-isotetradecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(51:0)Lipid Annotator, HMDB
TG(51:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
Tracylglycerol(12:0/a-25:0/i-14:0)Lipid Annotator, HMDB
TAG(12:0/a-25:0/i-14:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(12:0/a-25:0/i-14:0)[rac]Lipid Annotator
TG(12:0/a-25:0/i-14:0)Lipid Annotator, HMDB
TAG(51:0)Lipid Annotator, HMDB
(2S)-1-(Dodecanoyloxy)-3-[(12-methyltridecanoyl)oxy]propan-2-yl 22-methyltetracosanoic acidGenerator, HMDB
Chemical FormulaC54H104O6
Average Molecular Weight849.42
Monoisotopic Molecular Weight848.783291069
IUPAC Name(2S)-1-(dodecanoyloxy)-3-[(12-methyltridecanoyl)oxy]propan-2-yl 22-methyltetracosanoate
Traditional Name(2S)-1-(dodecanoyloxy)-3-[(12-methyltridecanoyl)oxy]propan-2-yl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C54H104O6/c1-6-8-9-10-11-22-29-34-39-44-52(55)58-47-51(48-59-53(56)45-40-35-30-26-25-27-32-37-42-49(3)4)60-54(57)46-41-36-31-24-21-19-17-15-13-12-14-16-18-20-23-28-33-38-43-50(5)7-2/h49-51H,6-48H2,1-5H3/t50?,51-/m0/s1
InChI KeyZGOSPVJMPBYGLV-NPGUAINNSA-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
logP10.52ALOGPS
logP19.94ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity254.99 m³·mol⁻¹ChemAxon
Polarizability115.13 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, Positivesplash10-014i-0000000090-1106c63e15e17379080aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-1106c63e15e17379080aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00r2-0000409030-4fcd2b7f36fa0d21d64bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-5410c14454c61279c57aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-5410c14454c61279c57aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14w0-0090909090-b90c783607b955cfa595View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0340403090-277f074d32b5d4efed59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-0394702010-d48ad6a022b915f339e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6s-2985301000-d79f3ff967790ae949e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-365a203151f322c3d027View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-365a203151f322c3d027View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000000090-365a203151f322c3d027View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-5304102190-845642df05f82d86c32bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aou-9005100320-7e684d3647fad7578d31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-8984300000-7070bd3159543033f4c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-f995cfd7a13a01e49dc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-f995cfd7a13a01e49dc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00r2-0000409030-86cce5aa97b5c0e8e549View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0096516
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB068302
KNApSAcK IDNot Available
Chemspider ID74860499
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131804688
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available