Showing metabocard for TG(i-12:0/16:0/16:0) (BMDB0076956)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 05:09:47 UTC
Update Date2020-04-22 17:18:44 UTC
BMDB IDBMDB0076956
Secondary Accession Numbers
  • BMDB76956
Metabolite Identification
Common NameTG(i-12:0/16:0/16:0)
DescriptionTG(i-12:0/16:0/16:0) 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-12:0/16:0/16:0) is made up of one 10-methylundecanoyl(R1), one hexadecanoyl(R2), and one hexadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isododecanoyl-2-hexadecanoyl-3-hexadecanoyl-glycerolHMDB
TriacylglycerolHMDB
TAG(i-12:0/16:0/16:0)HMDB
TriglycerideHMDB
Tracylglycerol(i-12:0/16:0/16:0)HMDB
1-Isododecanoyl-2-palmitoyl-3-palmitoyl-glycerolHMDB
TG(44:0)HMDB
TAG(44:0)HMDB
Tracylglycerol(44:0)HMDB
(2R)-1-(Hexadecanoyloxy)-3-[(10-methylundecanoyl)oxy]propan-2-yl hexadecanoic acidHMDB
TG(i-12:0/16:0/16:0)Lipid Annotator
Chemical FormulaC47H90O6
Average Molecular Weight751.231
Monoisotopic Molecular Weight750.673740618
IUPAC Name(2R)-1-(hexadecanoyloxy)-3-[(10-methylundecanoyl)oxy]propan-2-yl hexadecanoate
Traditional Name(2R)-1-(hexadecanoyloxy)-3-[(10-methylundecanoyl)oxy]propan-2-yl hexadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C47H90O6/c1-5-7-9-11-13-15-17-19-21-23-25-30-34-38-45(48)51-41-44(42-52-46(49)39-35-31-28-27-29-33-37-43(3)4)53-47(50)40-36-32-26-24-22-20-18-16-14-12-10-8-6-2/h43-44H,5-42H2,1-4H3/t44-/m1/s1
InChI KeyWGPBREPFRZLFNQ-USYZEHPZSA-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
logP10.28ALOGPS
logP16.99ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity222.83 m³·mol⁻¹ChemAxon
Polarizability100.3 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, Negativesplash10-0002-0350320900-7d6bea5f6d90189a052dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053s-0190100000-1aca2f835a24779e863cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-1390100000-fe2af59520ab44446ee5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000900-9f92ed63872ff1906648View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000900-9f92ed63872ff1906648View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udj-0000990700-8722c471b26e15493c1eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000900-74e2e9ce308583532d2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000900-74e2e9ce308583532d2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-0090090900-0225eb7b6ed341165c1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000900-cfb2a1044af746aa90d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000900-cfb2a1044af746aa90d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000000900-cfb2a1044af746aa90d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000900-396f0aa897904e4bc62cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000900-396f0aa897904e4bc62cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udj-0110990700-7c85d86ce468ed254ef9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-5120212900-cc36ef2ea3770a7ce0b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abi-9120105100-6a3644d68dd394196fcdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052v-9483010000-143eb75dc8233ddd370aView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0095565
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB067351
KNApSAcK IDNot Available
Chemspider ID74859549
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131803740
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available