Showing metabocard for TG(12:0/12:0/i-16:0) (BMDB0076381)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 04:31:56 UTC
Update Date2020-04-22 17:15:05 UTC
BMDB IDBMDB0076381
Secondary Accession Numbers
  • BMDB76381
Metabolite Identification
Common NameTG(12:0/12:0/i-16:0)
DescriptionTG(12:0/12:0/i-16:0) 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(12:0/12:0/i-16:0) is made up of one dodecanoyl(R1), one dodecanoyl(R2), and one 14-methylpentadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Dodecanoyl-2-dodecanoyl-3-isohexadecanoyl-glycerolHMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(40:0)HMDB
TAG(40:0)HMDB
Tracylglycerol(40:0)HMDB
Tracylglycerol(12:0/12:0/i-16:0)HMDB
TAG(12:0/12:0/i-16:0)HMDB
(2S)-2,3-Bis(dodecanoyloxy)propyl 14-methylpentadecanoic acidHMDB
TG(12:0/12:0/i-16:0)Lipid Annotator
Chemical FormulaC43H82O6
Average Molecular Weight695.123
Monoisotopic Molecular Weight694.61114036
IUPAC Name(2S)-2,3-bis(dodecanoyloxy)propyl 14-methylpentadecanoate
Traditional Name(2S)-2,3-bis(dodecanoyloxy)propyl 14-methylpentadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C43H82O6/c1-5-7-9-11-13-17-22-26-30-34-41(44)47-37-40(49-43(46)36-32-28-24-18-14-12-10-8-6-2)38-48-42(45)35-31-27-23-20-16-15-19-21-25-29-33-39(3)4/h39-40H,5-38H2,1-4H3/t40-/m0/s1
InChI KeyDKIORZIYAJHNTC-FAIXQHPJSA-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
logP9.96ALOGPS
logP15.21ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity204.43 m³·mol⁻¹ChemAxon
Polarizability91.83 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, Positivesplash10-03di-0000000900-561285064fdb2398d759View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000900-561285064fdb2398d759View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000b-0000903000-03e14e549756b7e59e75View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000900-f4de0f441b3f958ca861View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000900-f4de0f441b3f958ca861View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000b-0000903000-ab7afa837df25a77d8dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-829b89c2b15c6854ba45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-829b89c2b15c6854ba45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w29-0090090900-b9f6b4caadb41f7fb596View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0350419000-0c2114e8cb9b63509ec7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004s-0290200000-82d80fab0d2480044714View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054k-1890200000-b7ad2d467383e5c78707View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3210209000-05a04da2904b1f83d0b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a5j-9300226000-95e59245f1401e048981View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5i-7891010000-6a4476c102403f7bd5e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000900-a24b8e25210e420091b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000900-a24b8e25210e420091b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000000900-a24b8e25210e420091b9View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094987
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066773
KNApSAcK IDNot Available
Chemspider ID74858972
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131803163
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available