Showing metabocard for TG(10:0/a-13:0/i-13:0)[rac] (BMDB0075152)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 03:51:45 UTC
Update Date2020-04-22 17:07:02 UTC
BMDB IDBMDB0075152
Secondary Accession Numbers
  • BMDB75152
Metabolite Identification
Common NameTG(10:0/a-13:0/i-13:0)[rac]
DescriptionTG(10:0/a-13:0/i-13:0) 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(10:0/a-13:0/i-13:0) is made up of one decanoyl(R1), one 10-methyldodecanoyl(R2), and one 11-methyldodecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-decanoyl-2-anteisotridecanoyl-3-isotridecanoyl-glycerolSMPDB, HMDB
TG(10:0/a-13:0/i-13:0)SMPDB, HMDB
TG(36:0)SMPDB, HMDB
Tag(10:0/a-13:0/i-13:0)SMPDB, HMDB
Tag(36:0)SMPDB, HMDB
Triacylglycerol(10:0/a-13:0/i-13:0)SMPDB, HMDB
Triacylglycerol(36:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-animal fats-2-anteisotridecanoyl-3-isotridecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(36:0)Lipid Annotator, HMDB
Tracylglycerol(10:0/a-13:0/i-13:0)Lipid Annotator, HMDB
1-decanoic acid-2-anteisotridecanoyl-3-isotridecanoyl-glycerolLipid Annotator, HMDB
TG(10:0/a-13:0/i-13:0)[rac]Lipid Annotator
Chemical FormulaC39H74O6
Average Molecular Weight639.015
Monoisotopic Molecular Weight638.548540103
IUPAC Name(2S)-1-(decanoyloxy)-3-[(11-methyldodecanoyl)oxy]propan-2-yl 10-methyldodecanoate
Traditional Name(2S)-1-(decanoyloxy)-3-[(11-methyldodecanoyl)oxy]propan-2-yl 10-methyldodecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C39H74O6/c1-6-8-9-10-12-19-24-29-37(40)43-32-36(45-39(42)31-26-21-16-15-18-23-28-35(5)7-2)33-44-38(41)30-25-20-14-11-13-17-22-27-34(3)4/h34-36H,6-33H2,1-5H3/t35?,36-/m0/s1
InChI KeyZXYLKHUMWGCETG-UHBYFKDRSA-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
logP9.45ALOGPS
logP13.27ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity185.97 m³·mol⁻¹ChemAxon
Polarizability82.76 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, Positivesplash10-0a4i-0000009000-f0a58fa5fad480d99bafView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000009000-f0a58fa5fad480d99bafView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0199-0000903000-f837f9a66df01ee4076dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000009000-5dfb05e6553aa8729621View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000009000-5dfb05e6553aa8729621View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ea-0040904000-c810a5ecda44de6ae685View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-3600309000-e52dbbaa7ffa2fa358f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05g1-9600141000-1a68fed3fef4e1ffbedbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-8890000000-a0e04e7442f042e203eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000009000-65bd852687bb227267a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000009000-65bd852687bb227267a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0199-0100903000-d371433774901b0e8272View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000009000-b04629da917188e944f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000009000-b04629da917188e944f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000009000-b04629da917188e944f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01p9-0360609000-36b00d5a0b1746c09a18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03du-0390200000-88e1f5b23c1d1de8f95bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03k9-0980100000-8f48b9528b0b6d6c070dView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0071778
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB043779
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131778580
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available