Showing metabocard for TG(8:0/12:0/14:0) (LMDB01033)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-08-06 05:40:47 UTC
Update Date2016-08-06 20:10:43 UTC
LmdbLMDB01033
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(8:0/12:0/14:0)
DescriptionTG(8:0/12:0/14:0) 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(8:0/12:0/14:0) is made up of one octanoyl(R1), one dodecanoyl(R2), and one tetradecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-capryloyl-2-lauroyl-3-myristoyl-glycerol SMPDB, HMDB
TG(34:0) SMPDB, HMDB
Tag(8:0/12:0/14:0) SMPDB, HMDB
Tag(34:0) SMPDB, HMDB
Triacylglycerol(8:0/12:0/14:0) SMPDB, HMDB
Triacylglycerol(34:0) SMPDB, HMDB
Triacylglycerol SMPDB, HMDB
TriglycerideSMPDB, HMDB
TG(8:0/12:0/14:0)SMPDB
1-capryloyl-2-dodecanoyl-3-tetradecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(8:0/12:0/14:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator
Tracylglycerol(34:0)Lipid Annotator, HMDB
TAG(34:0)Lipid Annotator
TG(34:0)Lipid Annotator
TAG(8:0/12:0/14:0)Lipid Annotator
1-octanoyl-2-dodecanoyl-3-myristoyl-glycerolLipid Annotator, HMDB
Chemical FormulaC37H70O6
Average Molecular Weight610.961
Monoisotopic Molecular Weight610.517239974
IUPAC Name(2S)-2-(dodecanoyloxy)-3-(octanoyloxy)propyl tetradecanoate
Traditional Name(2S)-2-(dodecanoyloxy)-3-(octanoyloxy)propyl tetradecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C37H70O6/c1-4-7-10-13-15-17-18-20-21-24-27-30-36(39)42-33-34(32-41-35(38)29-26-23-12-9-6-3)43-37(40)31-28-25-22-19-16-14-11-8-5-2/h34H,4-33H2,1-3H3
InChI KeyRJHHICMBDSUIHF-UHFFFAOYSA-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
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
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
logP9.51ALOGPS
logP12.7ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity176.88 m³·mol⁻¹ChemAxon
Polarizability79.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000009000-a13b642699561914f239Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000009000-a13b642699561914f239Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03yi-0004903000-4added10a584bbf4fff3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-3601319000-9557d88eb3e2ccc6c0acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-077i-9610231000-b55bee29cc67388b4eabSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-9771000000-ff28d0e95386983cd3aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000009000-216c350bb5d84a4b6ecfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000009000-216c350bb5d84a4b6ecfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03yi-0104903000-5d088d74aabd43eeecadSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000009000-15e8ea206c4baf7ba094Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000009000-15e8ea206c4baf7ba094Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000009000-15e8ea206c4baf7ba094Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000009000-2b0b79cd36aafad4779eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000009000-2b0b79cd36aafad4779eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01bi-0040904000-a8e324bc6b1f82e0a376Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6u-0771709000-4fe37b1c8e379bec36eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0790100000-1dee0c4b89fc752a1a39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-1950000000-5bb5918f0f4d64b183cdSpectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Milk
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
MilkDetected but not QuantifiedNot ApplicableNot AvailableBovine details
DrugBank IDNot Available
HMDB IDHMDB0072599
FooDB IDFDB044600
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID131779395
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available