Showing metabocard for TG(8:0/13:0/i-12:0) (BMDB0076056)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 04:15:37 UTC
Update Date2020-04-22 17:13:01 UTC
BMDB IDBMDB0076056
Secondary Accession Numbers
  • BMDB76056
Metabolite Identification
Common NameTG(8:0/13:0/i-12:0)
DescriptionTG(8:0/13:0/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(8:0/13:0/i-12:0) is made up of one octanoyl(R1), one tridecanoyl(R2), and one 10-methylundecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-capryloyl-2-tridecyloyl-3-isododecanoyl-glycerolSMPDB, HMDB
TG(8:0/13:0/i-12:0)SMPDB
TG(33:0)SMPDB, HMDB
Tag(8:0/13:0/i-12:0)SMPDB, HMDB
Tag(33:0)SMPDB, HMDB
Triacylglycerol(8:0/13:0/i-12:0)SMPDB, HMDB
Triacylglycerol(33:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-capryloyl-2-animal fats-3-isododecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(33:0)Lipid Annotator, HMDB
Tracylglycerol(8:0/13:0/i-12:0)Lipid Annotator, HMDB
1-octanoyl-2-tridecyloyl-3-isododecanoyl-glycerolLipid Annotator, HMDB
Chemical FormulaC36H68O6
Average Molecular Weight596.934
Monoisotopic Molecular Weight596.50158991
IUPAC Name(2S)-1-[(10-methylundecanoyl)oxy]-3-(octanoyloxy)propan-2-yl tridecanoate
Traditional Name(2S)-1-[(10-methylundecanoyl)oxy]-3-(octanoyloxy)propan-2-yl tridecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC
InChI Identifier
InChI=1S/C36H68O6/c1-5-7-9-11-12-13-14-15-21-25-29-36(39)42-33(30-40-34(37)27-23-18-10-8-6-2)31-41-35(38)28-24-20-17-16-19-22-26-32(3)4/h32-33H,5-31H2,1-4H3/t33-/m0/s1
InChI KeyTWESAIHSACUEAH-XIFFEERXSA-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
logP9.13ALOGPS
logP12.1ChemAxon
logS-7.6ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity172.22 m³·mol⁻¹ChemAxon
Polarizability76.8 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, Positivesplash10-03di-0000009000-30e916903ee5e981141bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000009000-30e916903ee5e981141bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f7k-0009430000-e0c81ae62a68d7c1e9c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000009000-8ea783391d20226c49cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000009000-8ea783391d20226c49cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000009000-8ea783391d20226c49cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000009000-2d2d79ae6f09f26f9890View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000009000-2d2d79ae6f09f26f9890View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f7k-0209430000-9bc5d5e24fc3c2de8f22View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-4502190000-f40b816ef2591ddb8b98View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-9601120000-3f7b1367b033b24dfd83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-9540000000-f740439d6633b78cfb2eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0954480000-d0badec43babdcc7a2b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-0891100000-7ab0eac360b24c15631dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-1940000000-ef9b8097c7e4497b17a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000009000-f0c1c15cb4e0ef240a4aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000009000-f0c1c15cb4e0ef240a4aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pbi-0099909000-5aaadadd6f81e9a608e0View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0072686
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB044687
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131779480
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available