Showing metabocard for TG(12:0/8:0/i-12:0) (BMDB0076221)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 04:21:31 UTC
Update Date2020-04-22 17:14:04 UTC
BMDB IDBMDB0076221
Secondary Accession Numbers
  • BMDB76221
Metabolite Identification
Common NameTG(12:0/8:0/i-12:0)
DescriptionTG(12:0/8:0/i-12:0) 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(12:0/8:0/i-12:0) is made up of one dodecanoyl(R1), one octanoyl(R2), and one 10-methylundecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Dodecanoyl-2-capryloyl-3-isododecanoyl-glycerolHMDB
TriacylglycerolHMDB
TG(32:0)HMDB
TAG(12:0/8:0/i-12:0)HMDB
Tracylglycerol(12:0/8:0/i-12:0)HMDB
Tracylglycerol(32:0)HMDB
1-Dodecanoyl-2-octanoyl-3-isododecanoyl-glycerolHMDB
TriglycerideHMDB
TAG(32:0)HMDB
(2S)-3-[(10-Methylundecanoyl)oxy]-2-(octanoyloxy)propyl dodecanoic acidHMDB
TG(12:0/8:0/i-12:0)Lipid Annotator
Chemical FormulaC35H66O6
Average Molecular Weight582.907
Monoisotopic Molecular Weight582.485939845
IUPAC Name(2S)-3-[(10-methylundecanoyl)oxy]-2-(octanoyloxy)propyl dodecanoate
Traditional Name(2S)-3-[(10-methylundecanoyl)oxy]-2-(octanoyloxy)propyl dodecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCC
InChI Identifier
InChI=1S/C35H66O6/c1-5-7-9-11-12-13-14-19-22-26-33(36)39-29-32(41-35(38)28-24-17-10-8-6-2)30-40-34(37)27-23-20-16-15-18-21-25-31(3)4/h31-32H,5-30H2,1-4H3/t32-/m0/s1
InChI KeyXDJHUNRFQNTJEJ-YTTGMZPUSA-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
logP8.95ALOGPS
logP11.65ChemAxon
logS-7.6ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity167.62 m³·mol⁻¹ChemAxon
Polarizability74.82 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, Negativesplash10-001j-0933580000-0ff792191c17c13d7bdfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ue-0931000000-7c7b457c1bb62d736342View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0920000000-421150c3bd4c8ef0343fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000009000-4c76ec6107ccb7af929fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000009000-4c76ec6107ccb7af929fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001r-0009961000-ed4b2b4cbf2739a69c3bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-3311290000-afdddff198f7ce8b7b47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9301130000-26ecf4165885062763b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a70-8951000000-9c2a26c60576a5a6e6d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000009000-af8097fef13e8ac85464View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000009000-af8097fef13e8ac85464View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000009000-af8097fef13e8ac85464View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000009000-fd35969aa4d97408aa08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000009000-fd35969aa4d97408aa08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001r-0309961000-3c110fe5a1bd89004090View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000090000-33268f40f06e2cbe7453View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000090000-33268f40f06e2cbe7453View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052u-0099990000-2b8f65140f833e5f44fdView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094826
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066612
KNApSAcK IDNot Available
Chemspider ID74858812
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131803005
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available