Showing metabocard for TG(12:0/i-12:0/a-13:0)[rac] (BMDB0076346)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 04:29:39 UTC
Update Date2020-04-22 17:14:52 UTC
BMDB IDBMDB0076346
Secondary Accession Numbers
  • BMDB76346
Metabolite Identification
Common NameTG(12:0/i-12:0/a-13:0)[rac]
DescriptionTG(12:0/i-12:0/a-13:0)[rac], also known as triacylglycerol or triglyceride, 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 a significant number of articles have been published on TG(12:0/i-12:0/a-13:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Dodecanoyl-2-isododecanoyl-3-anteisotridecanoyl-glycerolHMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(12:0/i-12:0/a-13:0)HMDB
Tracylglycerol(37:0)HMDB
TAG(12:0/i-12:0/a-13:0)HMDB
TG(37:0)HMDB
TAG(37:0)HMDB
Tracylglycerol(12:0/i-12:0/a-13:0)HMDB
(2S)-3-(Dodecanoyloxy)-2-[(10-methylundecanoyl)oxy]propyl 10-methyldodecanoic acidHMDB
TG(12:0/i-12:0/a-13:0)[rac]Lipid Annotator
Chemical FormulaC40H76O6
Average Molecular Weight653.042
Monoisotopic Molecular Weight652.564190167
IUPAC Name(2S)-3-(dodecanoyloxy)-2-[(10-methylundecanoyl)oxy]propyl 10-methyldodecanoate
Traditional Name(2S)-3-(dodecanoyloxy)-2-[(10-methylundecanoyl)oxy]propyl 10-methyldodecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)C
InChI Identifier
InChI=1S/C40H76O6/c1-6-8-9-10-11-12-13-20-25-30-38(41)44-33-37(46-40(43)32-27-22-16-14-18-23-28-35(3)4)34-45-39(42)31-26-21-17-15-19-24-29-36(5)7-2/h35-37H,6-34H2,1-5H3/t36?,37-/m0/s1
InChI KeyFKPZTUQXCIJAIT-RWXFGYRSSA-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
logP9.58ALOGPS
logP13.72ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity190.57 m³·mol⁻¹ChemAxon
Polarizability84.84 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-0000009000-8d8907236cfd009543c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000009000-8d8907236cfd009543c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-0000903000-8a1f09037f560fef4a50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000009000-aac8acfd6272b5390166View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000009000-aac8acfd6272b5390166View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000009000-aac8acfd6272b5390166View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000009000-965e7bb2ea6773dca7dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000009000-965e7bb2ea6773dca7dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-0100903000-cf8d1e16cdc6f15c9a54View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-3600319000-22091057135971588d18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-9501052000-0d09d86f3cfb01ca1bd5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-9870000000-024d0748e95c94f6657fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000009000-9bde11b090a503ef16dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000009000-9bde11b090a503ef16dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-0090909000-5c08a21d045a1bdbc273View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0450609000-cbef7c5c2627713ef4a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-0490200000-52ad0c036f4ac56d806aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01r2-0960200000-4f1c648a0cebd39453e5View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094951
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066737
KNApSAcK IDNot Available
Chemspider ID74858936
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131803129
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available