Showing metabocard for TG(16:0/17:0/i-17:0) (BMDB0085751)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 09:43:49 UTC
Update Date2020-04-22 18:14:20 UTC
BMDB IDBMDB0085751
Secondary Accession Numbers
  • BMDB85751
Metabolite Identification
Common NameTG(16:0/17:0/i-17:0)
DescriptionTG(16:0/17:0/i-17:0) 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(16:0/17:0/i-17:0) is made up of one hexadecanoyl(R1), one heptadecanoyl(R2), and one 15-methylhexadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-hexadecanoyl-2-margaroyl-3-isoheptadecanoyl-glycerolLipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
Tracylglycerol(16:0/17:0/i-17:0)Lipid Annotator, HMDB
TG(16:0/17:0/i-17:0)Lipid Annotator
TriglycerideLipid Annotator, HMDB
1-palmitoyl-2-heptadecanoyl-3-isoheptadecanoyl-glycerolLipid Annotator, HMDB
TG(50:0)Lipid Annotator, HMDB
Tracylglycerol(50:0)Lipid Annotator, HMDB
TAG(50:0)Lipid Annotator, HMDB
TAG(16:0/17:0/i-17:0)Lipid Annotator, HMDB
(2S)-1-(Hexadecanoyloxy)-3-[(15-methylhexadecanoyl)oxy]propan-2-yl heptadecanoic acidGenerator, HMDB
Chemical FormulaC53H102O6
Average Molecular Weight835.393
Monoisotopic Molecular Weight834.767641004
IUPAC Name(2S)-1-(hexadecanoyloxy)-3-[(15-methylhexadecanoyl)oxy]propan-2-yl heptadecanoate
Traditional Name(2S)-1-(hexadecanoyloxy)-3-[(15-methylhexadecanoyl)oxy]propan-2-yl heptadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C53H102O6/c1-5-7-9-11-13-15-17-19-21-25-30-34-38-42-46-53(56)59-50(47-57-51(54)44-40-36-32-28-24-20-18-16-14-12-10-8-6-2)48-58-52(55)45-41-37-33-29-26-22-23-27-31-35-39-43-49(3)4/h49-50H,5-48H2,1-4H3/t50-/m0/s1
InChI KeyXRIXEUBMBHCEQK-DPDRHGIRSA-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
logP10.49ALOGPS
logP19.66ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity250.44 m³·mol⁻¹ChemAxon
Polarizability113.18 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-0000000090-1588421d9f01dd529931View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-1588421d9f01dd529931View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0199-0000090030-6ede317975a8a54fd64aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-388332d7b7282853ecb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-388332d7b7282853ecb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0199-0010090030-b12dd56fffe685936b6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-223de51541149b3b0ccdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-223de51541149b3b0ccdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000090-223de51541149b3b0ccdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0081060090-9531ebe5ee6d93e67a2aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-0091010000-7fa40a80c05c8520dfbeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aos-1090010000-fe2c192ff5ecbdf1f000View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-90be60e04864d07f44ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-90be60e04864d07f44ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00jo-0040090040-6df5e86566e5c10d3e09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-5260040190-83513cc6df86ac63dfc4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zmi-9350010210-97b49d2bbe135797ae9cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pbc-7595101000-29cbc8d43158d10e1607View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0104369
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB076193
KNApSAcK IDNot Available
Chemspider ID74868302
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131812502
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available