Showing metabocard for TG(i-16:0/16:0/i-15:0) (BMDB0085586)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 09:33:01 UTC
Update Date2020-04-22 18:13:18 UTC
BMDB IDBMDB0085586
Secondary Accession Numbers
  • BMDB85586
Metabolite Identification
Common NameTG(i-16:0/16:0/i-15:0)
DescriptionTG(i-16:0/16:0/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(i-16:0/16:0/i-15:0) is made up of one 14-methylpentadecanoyl(R1), one hexadecanoyl(R2), and one 13-methyltetradecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isohexadecanoyl-2-hexadecanoyl-3-isopentadecanoyl-glycerolLipid Annotator, HMDB
TG(i-16:0/16:0/i-15:0)Lipid Annotator
TriacylglycerolLipid Annotator, HMDB
1-isohexadecanoyl-2-palmitoyl-3-isopentadecanoyl-glycerolLipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(47:0)Lipid Annotator, HMDB
Tracylglycerol(47:0)Lipid Annotator, HMDB
TAG(47:0)Lipid Annotator, HMDB
TAG(i-16:0/16:0/i-15:0)Lipid Annotator, HMDB
Tracylglycerol(i-16:0/16:0/i-15:0)Lipid Annotator, HMDB
(2S)-1-[(14-Methylpentadecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]propan-2-yl hexadecanoic acidGenerator, HMDB
Chemical FormulaC50H96O6
Average Molecular Weight793.312
Monoisotopic Molecular Weight792.720690811
IUPAC Name(2S)-1-[(14-methylpentadecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]propan-2-yl hexadecanoate
Traditional Name(2S)-1-[(14-methylpentadecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]propan-2-yl hexadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C50H96O6/c1-6-7-8-9-10-11-12-13-14-21-27-32-37-42-50(53)56-47(44-55-49(52)41-36-31-26-22-17-19-24-29-34-39-46(4)5)43-54-48(51)40-35-30-25-20-16-15-18-23-28-33-38-45(2)3/h45-47H,6-44H2,1-5H3/t47-/m0/s1
InChI KeyLPELARWCQHNQDY-MFERNQICSA-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
logP10.25ALOGPS
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
Polarizability106.52 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, Positivesplash10-0ue3-0000090300-cdf6550b1b7c062f1d24View 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, Positivesplash10-000f-7250041900-d4d5a4b68fd322f50c68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abi-9230012100-249c761a75f189d647d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-7293000000-665dc38b45ac3ae293b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090060800-19d6dfabf0a91bccbe1eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0543-0090010000-b6ffc8e4c38a0982d8d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0090010000-c2a876f9268f7afcfb82View 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, Positivesplash10-0005-0090090900-aad22e8fce93944048faView 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, Positivesplash10-0f7c-0010090300-55ebf5312ca0dd012809View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0104204
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB076028
KNApSAcK IDNot Available
Chemspider ID74868138
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131812338
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available