Showing metabocard for TG(i-19:0/16:0/a-25:0)[rac] (BMDB0091753)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 16:21:39 UTC
Update Date2020-04-22 18:52:12 UTC
BMDB IDBMDB0091753
Secondary Accession Numbers
  • BMDB91753
Metabolite Identification
Common NameTG(i-19:0/16:0/a-25:0)[rac]
DescriptionTG(i-19:0/16:0/a-25:0)[rac], also known as triacylglycerol or triglyceride, 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. Based on a literature review a significant number of articles have been published on TG(i-19:0/16:0/a-25:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2R)-2-(Hexadecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propyl 22-methyltetracosanoic acidHMDB
1-Isononadecanoyl-2-hexadecanoyl-3-anteisopentacosanoyl-glycerolHMDB
TriacylglycerolHMDB
TAG(i-19:0/16:0/a-25:0)HMDB
Tracylglycerol(i-19:0/16:0/a-25:0)HMDB
TG(I-19:0/16:0/a-25:0)HMDB
TriglycerideHMDB
TAG(60:0)HMDB
Tracylglycerol(60:0)HMDB
TG(60:0)HMDB
1-Isononadecanoyl-2-palmitoyl-3-anteisopentacosanoyl-glycerolHMDB
TG(i-19:0/16:0/a-25:0)[rac]Lipid Annotator
Chemical FormulaC63H122O6
Average Molecular Weight975.663
Monoisotopic Molecular Weight974.924141648
IUPAC Name(2R)-2-(hexadecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propyl 22-methyltetracosanoate
Traditional Name(2R)-2-(hexadecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propyl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C63H122O6/c1-6-8-9-10-11-12-13-21-30-35-40-45-50-55-63(66)69-60(57-68-62(65)54-49-44-39-34-29-25-20-22-26-31-36-41-46-51-58(3)4)56-67-61(64)53-48-43-38-33-28-24-19-17-15-14-16-18-23-27-32-37-42-47-52-59(5)7-2/h58-60H,6-57H2,1-5H3/t59?,60-/m1/s1
InChI KeySLABYUSPWOOSIW-UNMIHGIISA-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
logP10.55ALOGPS
logP23.94ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count60ChemAxon
Refractivity296.4 m³·mol⁻¹ChemAxon
Polarizability134.37 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, Positivesplash10-0006-0000000009-f914314c4f99d5990e4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-f914314c4f99d5990e4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ou-0000099907-4680ab0113ce26f7d8c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-57face8254241680beceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-57face8254241680beceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000009-57face8254241680beceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-6241011209-da07e385e1ce23f35931View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abi-9220000101-f1dea3ca3f1ed2012eeeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-9366200100-473ca4913f0071be2c26View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0053021209-9d0e62ef9f498cb896b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0093200000-d209388d7b0a18455001View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053s-2096100000-2eb9cfcc2ae30e78df93View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000009-992721c5c75cf5ec61e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-992721c5c75cf5ec61e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ou-0031099907-0f508b46c866cf106f13View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-d2ce2f663fce4243eff3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-d2ce2f663fce4243eff3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ajk-0009090909-a8d1b8793f00bddd98e4View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0110373
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB082192
KNApSAcK IDNot Available
Chemspider ID74874251
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131818334
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available