Showing metabocard for TG(i-12:0/8:0/10:0) (BMDB0076216)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 04:21:12 UTC
Update Date2020-04-22 17:14:02 UTC
BMDB IDBMDB0076216
Secondary Accession Numbers
  • BMDB76216
Metabolite Identification
Common NameTG(i-12:0/8:0/10:0)
DescriptionTG(i-12:0/8:0/10:0) 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-12:0/8:0/10:0) is made up of one 10-methylundecanoyl(R1), one octanoyl(R2), and one decanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isododecanoyl-2-capryloyl-3-animal fats-glycerolHMDB
TriacylglycerolHMDB
Tracylglycerol(i-12:0/8:0/10:0)HMDB
TAG(i-12:0/8:0/10:0)HMDB
TriglycerideHMDB
Tracylglycerol(30:0)HMDB
TAG(30:0)HMDB
TG(30:0)HMDB
1-Isododecanoyl-2-octanoyl-3-decanoic acid-glycerolHMDB
(2R)-3-(Decanoyloxy)-2-(octanoyloxy)propyl 10-methylundecanoic acidHMDB
TG(i-12:0/8:0/10:0)Lipid Annotator
Chemical FormulaC33H62O6
Average Molecular Weight554.853
Monoisotopic Molecular Weight554.454639716
IUPAC Name(2R)-3-(decanoyloxy)-2-(octanoyloxy)propyl 10-methylundecanoate
Traditional Name(2R)-3-(decanoyloxy)-2-(octanoyloxy)propyl 10-methylundecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCC
InChI Identifier
InChI=1S/C33H62O6/c1-5-7-9-11-12-17-20-24-31(34)37-27-30(39-33(36)26-22-15-10-8-6-2)28-38-32(35)25-21-18-14-13-16-19-23-29(3)4/h29-30H,5-28H2,1-4H3/t30-/m1/s1
InChI KeyOSUSXNCWZCDFJT-SSEXGKCCSA-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
logP8.54ALOGPS
logP10.76ChemAxon
logS-7.5ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity158.42 m³·mol⁻¹ChemAxon
Polarizability70.49 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, Positivesplash10-00di-0000090000-ce340e48f0c1c82582eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000090000-ce340e48f0c1c82582eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bu0-0009430000-251040325b1c245558c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0912470000-95afaa0fcda9629147a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0103-0921000000-d72b8e9ed4f583a84c40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fs-0910000000-84001b2f7caccd9de3f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000090000-2a5a4f209f02f40b110fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000090000-2a5a4f209f02f40b110fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0en0-0099990000-ba2fe571bbeb48578484View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000090000-d6cd7cf63c9fb0b8a266View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000090000-d6cd7cf63c9fb0b8a266View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bu0-0209430000-4e8b316b9ed80f95631cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000090000-add7d9098153c7a00e9aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000090000-add7d9098153c7a00e9aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000090000-add7d9098153c7a00e9aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3301290000-50fb28761652956a1705View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a70-9300220000-5535c81ef85287d0a1f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5a-9760000000-80c0f9fced8fc23bac87View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094821
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066607
KNApSAcK IDNot Available
Chemspider ID74858807
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131803000
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available