Showing metabocard for TG(i-12:0/10:0/i-18:0) (BMDB0076308)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 04:27:09 UTC
Update Date2020-04-22 17:14:37 UTC
BMDB IDBMDB0076308
Secondary Accession Numbers
  • BMDB76308
Metabolite Identification
Common NameTG(i-12:0/10:0/i-18:0)
DescriptionTG(i-12:0/10:0/i-18:0) 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-12:0/10:0/i-18:0) is made up of one 10-methylundecanoyl(R1), one decanoyl(R2), and one 16-methylheptadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isododecanoyl-2-animal fats-3-isooctadecanoyl-glycerolHMDB
TriacylglycerolHMDB
1-Isododecanoyl-2-decanoic acid-3-isooctadecanoyl-glycerolHMDB
TAG(i-12:0/10:0/i-18:0)HMDB
TriglycerideHMDB
Tracylglycerol(i-12:0/10:0/i-18:0)HMDB
TG(40:0)HMDB
TAG(40:0)HMDB
Tracylglycerol(40:0)HMDB
(2R)-2-(Decanoyloxy)-3-[(10-methylundecanoyl)oxy]propyl 16-methylheptadecanoic acidHMDB
TG(i-12:0/10:0/i-18:0)Lipid Annotator
Chemical FormulaC43H82O6
Average Molecular Weight695.123
Monoisotopic Molecular Weight694.61114036
IUPAC Name(2R)-2-(decanoyloxy)-3-[(10-methylundecanoyl)oxy]propyl 16-methylheptadecanoate
Traditional Name(2R)-2-(decanoyloxy)-3-[(10-methylundecanoyl)oxy]propyl 16-methylheptadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC
InChI Identifier
InChI=1S/C43H82O6/c1-6-7-8-9-16-25-30-35-43(46)49-40(37-48-42(45)34-29-24-20-19-22-27-32-39(4)5)36-47-41(44)33-28-23-18-15-13-11-10-12-14-17-21-26-31-38(2)3/h38-40H,6-37H2,1-5H3/t40-/m1/s1
InChI KeyPGJYGYCSAAEBBI-RRHRGVEJSA-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
logP9.72ALOGPS
logP15.05ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity204.38 m³·mol⁻¹ChemAxon
Polarizability91.69 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-0000000900-561285064fdb2398d759View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000900-561285064fdb2398d759View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01vk-0000943000-62f2aec7e2400a581ec3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0440329000-16150b48383e6a86dee0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0952101000-af42d9c8debff30bcc1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001j-1961000000-e03949b04ca74d71ae4bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000900-a24b8e25210e420091b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000900-a24b8e25210e420091b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000000900-a24b8e25210e420091b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-6510139000-259f85abe93fd4a6a80eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9400041000-c3a0ff54dfe06ffe0d80View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9761000000-d76f4646367659833c76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-829b89c2b15c6854ba45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-829b89c2b15c6854ba45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-15r0-0090990900-bada855d8372d1670349View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000900-f4de0f441b3f958ca861View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000900-f4de0f441b3f958ca861View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01vk-0100943000-7b8f27a942e651139541View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094913
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066699
KNApSAcK IDNot Available
Chemspider ID74858899
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131803091
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available