Showing metabocard for TG(i-16:0/i-18:0/13:0) (BMDB0085852)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 09:50:30 UTC
Update Date2020-04-22 18:14:59 UTC
BMDB IDBMDB0085852
Secondary Accession Numbers
  • BMDB85852
Metabolite Identification
Common NameTG(i-16:0/i-18:0/13:0)
DescriptionTG(i-16:0/i-18:0/13:0) 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(i-16:0/i-18:0/13:0) is made up of one 14-methylpentadecanoyl(R1), one 16-methylheptadecanoyl(R2), and one tridecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isohexadecanoyl-2-isooctadecanoyl-3-animal fats-glycerolLipid Annotator, HMDB
TG(i-16:0/i-18:0/13:0)Lipid Annotator
TriacylglycerolLipid Annotator, HMDB
TAG(i-16:0/i-18:0/13:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
Tracylglycerol(i-16:0/i-18:0/13:0)Lipid Annotator, HMDB
TG(47:0)Lipid Annotator, HMDB
1-isohexadecanoyl-2-isooctadecanoyl-3-tridecyloyl-glycerolLipid Annotator, HMDB
Tracylglycerol(47:0)Lipid Annotator, HMDB
TAG(47:0)Lipid Annotator, HMDB
(2R)-1-[(14-Methylpentadecanoyl)oxy]-3-(tridecanoyloxy)propan-2-yl 16-methylheptadecanoic acidGenerator, HMDB
Chemical FormulaC50H96O6
Average Molecular Weight793.312
Monoisotopic Molecular Weight792.720690811
IUPAC Name(2R)-1-[(14-methylpentadecanoyl)oxy]-3-(tridecanoyloxy)propan-2-yl 16-methylheptadecanoate
Traditional Name(2R)-1-[(14-methylpentadecanoyl)oxy]-3-(tridecanoyloxy)propan-2-yl 16-methylheptadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C50H96O6/c1-6-7-8-9-10-11-20-25-30-35-40-48(51)54-43-47(44-55-49(52)41-36-31-26-21-17-16-19-24-29-34-39-46(4)5)56-50(53)42-37-32-27-22-15-13-12-14-18-23-28-33-38-45(2)3/h45-47H,6-44H2,1-5H3/t47-/m1/s1
InChI KeyIBJKQXBYKCPJLW-QZNUWAOFSA-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
logP10.24ALOGPS
logP18.16ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity236.58 m³·mol⁻¹ChemAxon
Polarizability106.56 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-0000000090-e6c975ab78e795fcbcf3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-e6c975ab78e795fcbcf3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a9l-0000090200-8fa3b0ebe6614aa5250aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-88f56269f59b652c7112View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-88f56269f59b652c7112View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0553-0010090200-98639f89e5622d67a31eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-3618b927ca280008090bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-3618b927ca280008090bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000000090-3618b927ca280008090bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0071060900-fdd64c51d56b26085d44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-0093020000-48e23203fd9d47f2c087View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bu0-1191010000-7d40a6a123c4d51d4c1fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-7135ed273ab6a5df200fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-7135ed273ab6a5df200fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ea-0040090400-529d28a2dcb598a5b078View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-4230020900-b2ba57952b279f393fd1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avi-9240010300-4f5577024a0fbd44fb1eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-9663000000-993e7a352fe19581e0f6View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0104470
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB076293
KNApSAcK IDNot Available
Chemspider ID74868402
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131812602
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available