Showing metabocard for TG(13:0/i-12:0/i-12:0) (BMDB0078147)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 06:26:31 UTC
Update Date2020-04-22 17:26:17 UTC
BMDB IDBMDB0078147
Secondary Accession Numbers
  • BMDB78147
Metabolite Identification
Common NameTG(13:0/i-12:0/i-12:0)
DescriptionTG(13:0/i-12:0/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(13:0/i-12:0/i-12:0) is made up of one tridecanoyl(R1), one 10-methylundecanoyl(R2), and one 10-methylundecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-animal fats-2-isododecanoyl-3-isododecanoyl-glycerolLipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TAG(13:0/i-12:0/i-12:0)Lipid Annotator, HMDB
Tracylglycerol(13:0/i-12:0/i-12:0)Lipid Annotator, HMDB
TG(13:0/i-12:0/i-12:0)Lipid Annotator
TriglycerideLipid Annotator, HMDB
TG(37:0)Lipid Annotator, HMDB
Tracylglycerol(37:0)Lipid Annotator, HMDB
1-tridecyloyl-2-isododecanoyl-3-isododecanoyl-glycerolLipid Annotator, HMDB
TAG(37:0)Lipid Annotator, HMDB
(2S)-2,3-Bis[(10-methylundecanoyl)oxy]propyl tridecanoic acidGenerator, HMDB
Chemical FormulaC40H76O6
Average Molecular Weight653.042
Monoisotopic Molecular Weight652.564190167
IUPAC Name(2S)-2,3-bis[(10-methylundecanoyl)oxy]propyl tridecanoate
Traditional Name(2S)-2,3-bis[(10-methylundecanoyl)oxy]propyl tridecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
InChI Identifier
InChI=1S/C40H76O6/c1-6-7-8-9-10-11-12-13-20-25-30-38(41)44-33-37(46-40(43)32-27-22-17-15-19-24-29-36(4)5)34-45-39(42)31-26-21-16-14-18-23-28-35(2)3/h35-37H,6-34H2,1-5H3/t37-/m0/s1
InChI KeyFVWXUOGYEOOKSJ-QNGWXLTQSA-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
logP9.43ALOGPS
logP13.72ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity190.57 m³·mol⁻¹ChemAxon
Polarizability85.15 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-0000009000-8d8907236cfd009543c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000009000-8d8907236cfd009543c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-0000903000-8a1f09037f560fef4a50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000009000-aac8acfd6272b5390166View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000009000-aac8acfd6272b5390166View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000009000-aac8acfd6272b5390166View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-4200339000-53f79c56f9c869e81e99View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ac9-9301151000-1fbf55c412dacefc5f52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5c-9842010000-285e942951bb8c5ca7ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0340609000-c62b6b21d880e6433a28View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fb9-0190200000-b074f2c7913e8ee67ef6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03fs-0790210000-04a9c97940a31e1c6638View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000009000-965e7bb2ea6773dca7dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000009000-965e7bb2ea6773dca7dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-0100903000-cf8d1e16cdc6f15c9a54View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000009000-9bde11b090a503ef16dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000009000-9bde11b090a503ef16dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0040904000-c84f5e3899aef3b6b4c3View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0096757
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB068543
KNApSAcK IDNot Available
Chemspider ID74860740
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131804929
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available