Showing metabocard for TG(15:0/12:0/i-13:0) (BMDB0082491)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 06:10:28 UTC
Update Date2020-04-22 17:53:41 UTC
BMDB IDBMDB0082491
Secondary Accession Numbers
  • BMDB82491
Metabolite Identification
Common NameTG(15:0/12:0/i-13:0)
DescriptionTG(15:0/12:0/i-13:0) 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(15:0/12:0/i-13:0) is made up of one pentadecanoyl(R1), one dodecanoyl(R2), and one 11-methyldodecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-pentadecanoyl-2-dodecanoyl-3-isotridecanoyl-glycerolLipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
Tracylglycerol(15:0/12:0/i-13:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(40:0)Lipid Annotator, HMDB
TAG(40:0)Lipid Annotator, HMDB
Tracylglycerol(40:0)Lipid Annotator, HMDB
TAG(15:0/12:0/i-13:0)Lipid Annotator, HMDB
TG(15:0/12:0/i-13:0)Lipid Annotator
Chemical FormulaC43H82O6
Average Molecular Weight695.123
Monoisotopic Molecular Weight694.61114036
IUPAC Name(2S)-2-(dodecanoyloxy)-3-[(11-methyldodecanoyl)oxy]propyl pentadecanoate
Traditional Name(2S)-2-(dodecanoyloxy)-3-[(11-methyldodecanoyl)oxy]propyl pentadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C43H82O6/c1-5-7-9-11-13-15-16-17-19-22-26-30-34-41(44)47-37-40(49-43(46)36-32-28-23-18-14-12-10-8-6-2)38-48-42(45)35-31-27-24-20-21-25-29-33-39(3)4/h39-40H,5-38H2,1-4H3/t40-/m0/s1
InChI KeyRNCCWPQAYJZPHW-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
logP9.97ALOGPS
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
Polarizability91.78 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, Positivesplash10-03di-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, Positivesplash10-0f7k-0000902000-df02e6accc461203984aView 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, Positivesplash10-0f7k-0100902000-8a1d575ab398e9044d89View 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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-6400309000-791773b34fdfa1ac6836View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ac0-9300022000-6cd9278f989c112e97a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9672020000-a6ab5322319a7e2b8e8cView 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, Positivesplash10-0zmi-0090990900-1f19c7d3cb1829f1f5fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0180519000-4ecf44b0ef6e48e927baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004l-0190100000-4684e09b872a8820ce80View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-0590100000-f3be522e1df6885b7da4View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0101104
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB072888
KNApSAcK IDNot Available
Chemspider ID74865063
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131809265
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available