Showing metabocard for TG(i-19:0/10:0/a-25:0)[rac] (BMDB0091033)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 15:35:08 UTC
Update Date2020-04-22 18:47:40 UTC
BMDB IDBMDB0091033
Secondary Accession Numbers
  • BMDB91033
Metabolite Identification
Common NameTG(i-19:0/10:0/a-25:0)[rac]
DescriptionTG(i-19:0/10:0/a-25:0)[rac] 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-19:0/10:0/a-25:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isononadecanoyl-2-animal fats-3-anteisopentacosanoyl-glycerolLipid Annotator, HMDB
TG(i-19:0/10:0/a-25:0)Lipid Annotator, HMDB
TG(54:0)Lipid Annotator, HMDB
TAG(54:0)Lipid Annotator, HMDB
1-isononadecanoyl-2-decanoic acid-3-anteisopentacosanoyl-glycerolLipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(i-19:0/10:0/a-25:0)[rac]Lipid Annotator
TAG(i-19:0/10:0/a-25:0)Lipid Annotator, HMDB
Tracylglycerol(54:0)Lipid Annotator, HMDB
Tracylglycerol(i-19:0/10:0/a-25:0)Lipid Annotator, HMDB
(2R)-2-(Decanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propyl 22-methyltetracosanoic acidGenerator, HMDB
Chemical FormulaC57H110O6
Average Molecular Weight891.501
Monoisotopic Molecular Weight890.830241262
IUPAC Name(2R)-2-(decanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propyl 22-methyltetracosanoate
Traditional Name(2R)-2-(decanoyloxy)-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)CCCCCCCCC
InChI Identifier
InChI=1S/C57H110O6/c1-6-8-9-10-30-39-44-49-57(60)63-54(51-62-56(59)48-43-38-34-29-25-21-17-18-22-26-31-35-40-45-52(3)4)50-61-55(58)47-42-37-33-28-24-20-16-14-12-11-13-15-19-23-27-32-36-41-46-53(5)7-2/h52-54H,6-51H2,1-5H3/t53?,54-/m1/s1
InChI KeyANJGLESOUYDJOB-HVISTYRSSA-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
logP21.28ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity268.79 m³·mol⁻¹ChemAxon
Polarizability121.71 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, Negativesplash10-000i-0143030290-1efe259aad6a2a5712faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0936320110-2885d702221700462bddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-3759200000-4cf3017fc0e0dc296842View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-2e72f9bb2fcaaf828b27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-2e72f9bb2fcaaf828b27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-0000090430-57a02152dfcb0f35818cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-5511010190-34bb14f68099872b4dc6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9511010110-8c106b92e48ba3b51b6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9856000000-69c2ca295d2cfa21d6b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-b360d413a092fefef62eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-b360d413a092fefef62eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000000009-b360d413a092fefef62eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-1ad7310063865c7c08aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-1ad7310063865c7c08aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-0000090430-40faa684d5a14e5f2087View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-79fc8ab666c6e84b1368View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-79fc8ab666c6e84b1368View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0dvk-0009090990-d679892d35650afd6344View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0109653
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB081472
KNApSAcK IDNot Available
Chemspider ID74873533
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131817718
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available