Showing metabocard for TG(13:0/i-15:0/i-15:0) (BMDB0078825)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 02:17:29 UTC
Update Date2020-04-22 17:30:34 UTC
BMDB IDBMDB0078825
Secondary Accession Numbers
  • BMDB78825
Metabolite Identification
Common NameTG(13:0/i-15:0/i-15:0)
DescriptionTG(13:0/i-15:0/i-15:0) 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(13:0/i-15:0/i-15:0) is made up of one tridecanoyl(R1), one 13-methyltetradecanoyl(R2), and one 13-methyltetradecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-animal fats-2-isopentadecanoyl-3-isopentadecanoyl-glycerolLipid Annotator, HMDB
TG(43:0)Lipid Annotator, HMDB
TG(13:0/i-15:0/i-15:0)Lipid Annotator
TriacylglycerolLipid Annotator, HMDB
TAG(13:0/i-15:0/i-15:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
Tracylglycerol(43:0)Lipid Annotator, HMDB
TAG(43:0)Lipid Annotator, HMDB
Tracylglycerol(13:0/i-15:0/i-15:0)Lipid Annotator, HMDB
1-tridecyloyl-2-isopentadecanoyl-3-isopentadecanoyl-glycerolLipid Annotator, HMDB
(2S)-1-[(13-Methyltetradecanoyl)oxy]-3-(tridecanoyloxy)propan-2-yl 13-methyltetradecanoic acidGenerator, HMDB
Chemical FormulaC46H88O6
Average Molecular Weight737.204
Monoisotopic Molecular Weight736.658090554
IUPAC Name(2S)-1-[(13-methyltetradecanoyl)oxy]-3-(tridecanoyloxy)propan-2-yl 13-methyltetradecanoate
Traditional Name(2S)-1-[(13-methyltetradecanoyl)oxy]-3-(tridecanoyloxy)propan-2-yl 13-methyltetradecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C46H88O6/c1-6-7-8-9-10-11-16-21-26-31-36-44(47)50-39-43(52-46(49)38-33-28-23-18-13-15-20-25-30-35-42(4)5)40-51-45(48)37-32-27-22-17-12-14-19-24-29-34-41(2)3/h41-43H,6-40H2,1-5H3/t43-/m0/s1
InChI KeySNFRZEPYLZTJTL-QLKFWGTOSA-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
logP9.93ALOGPS
logP16.39ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity218.18 m³·mol⁻¹ChemAxon
Polarizability97.95 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, Positivesplash10-0udi-0000000900-61cf1616bce1fd688177View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-61cf1616bce1fd688177View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dt-0000990700-d8a847353e3dc843b725View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-428ca15cf4bb30c875f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-428ca15cf4bb30c875f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ui8-0040090400-8d1d8efec4e93ed0d8cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-7210213900-e438b9df08784916dda3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0adr-9120104100-e83b0b367dd246e28b51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a7l-8392000000-b1ef9daeb4bfc6ec92e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0080330900-cc84b8fff7f820524f0cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090100000-9f6f9a172d67be5c71b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07bf-0190100000-c779fd1807a541341e9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-9ff1aa2b40f0da0b3dc8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-9ff1aa2b40f0da0b3dc8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0072-0110990700-bf21be91e1728fa59cb6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000900-5f74721f66bb8428e1b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000900-5f74721f66bb8428e1b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000900-5f74721f66bb8428e1b8View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0097435
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB069221
KNApSAcK IDNot Available
Chemspider ID74861411
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131805605
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available