Showing metabocard for TG(i-12:0/i-13:0/a-13:0)[rac] (BMDB0076472)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 04:38:06 UTC
Update Date2020-04-22 17:15:40 UTC
BMDB IDBMDB0076472
Secondary Accession Numbers
  • BMDB76472
Metabolite Identification
Common NameTG(i-12:0/i-13:0/a-13:0)[rac]
DescriptionTG(i-12:0/i-13:0/a-13:0)[rac], also known as triacylglycerol or TG(38:0), 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(i-12:0/i-13:0/a-13:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isododecanoyl-2-isotridecanoyl-3-anteisotridecanoyl-glycerolHMDB
TriacylglycerolHMDB
Tracylglycerol(38:0)HMDB
TG(38:0)HMDB
Tracylglycerol(i-12:0/i-13:0/a-13:0)HMDB
TriglycerideHMDB
TG(I-12:0/i-13:0/a-13:0)HMDB
TAG(38:0)HMDB
TAG(i-12:0/i-13:0/a-13:0)HMDB
(2S)-2-[(11-Methyldodecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propyl 10-methyldodecanoic acidHMDB
TG(i-12:0/i-13:0/a-13:0)[rac]Lipid Annotator
Chemical FormulaC41H78O6
Average Molecular Weight667.069
Monoisotopic Molecular Weight666.579840232
IUPAC Name(2S)-2-[(11-methyldodecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propyl 10-methyldodecanoate
Traditional Name(2S)-2-[(11-methyldodecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propyl 10-methyldodecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C41H78O6/c1-7-37(6)29-23-17-12-14-19-25-31-40(43)46-34-38(33-45-39(42)30-24-18-13-11-16-22-28-36(4)5)47-41(44)32-26-20-10-8-9-15-21-27-35(2)3/h35-38H,7-34H2,1-6H3/t37?,38-/m0/s1
InChI KeyGWIBEPJAZMUAED-OALPUDEUSA-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
logP9.46ALOGPS
logP14.01ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity195.12 m³·mol⁻¹ChemAxon
Polarizability86.64 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, Positivesplash10-001i-0000009000-0ed1721b606bc1fecac0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000009000-0ed1721b606bc1fecac0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-0000903000-e5447ae9fa9c85042360View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000009000-169e44bcfbbbce14cafaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000009000-169e44bcfbbbce14cafaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0040904000-ef00fc26cd76cafb0e90View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000009000-f21fa357ce514a22e6afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000009000-f21fa357ce514a22e6afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-0100903000-4b7b5dc79edcbec46c89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2500309000-66802f2d270fc55f500eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-9802155000-d6898c7a75beed287359View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-9870010000-cb46371e25788e9a1a45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0350609000-ac833cd0967b7c7b50c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gvw-0290200000-d273c912ebc61b6173a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ow-0790200000-cba7e31e3337075eb5eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000009000-a97cfce0ca3ec1e01a36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000009000-a97cfce0ca3ec1e01a36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000009000-a97cfce0ca3ec1e01a36View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0095078
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066864
KNApSAcK IDNot Available
Chemspider ID74859063
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131803254
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available