Showing metabocard for TG(8:0/15:0/i-12:0) (BMDB0074661)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 03:40:43 UTC
Update Date2020-04-22 17:03:56 UTC
BMDB IDBMDB0074661
Secondary Accession Numbers
  • BMDB74661
Metabolite Identification
Common NameTG(8:0/15:0/i-12:0)
DescriptionTG(8:0/15:0/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(8:0/15:0/i-12:0) is made up of one octanoyl(R1), one pentadecanoyl(R2), and one 10-methylundecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-capryloyl-2-pentadecanoyl-3-isododecanoyl-glycerolSMPDB, HMDB
TG(8:0/15:0/i-12:0)SMPDB
TG(35:0)SMPDB, HMDB
Tag(8:0/15:0/i-12:0)SMPDB, HMDB
Tag(35:0)SMPDB, HMDB
Triacylglycerol(8:0/15:0/i-12:0)SMPDB, HMDB
Triacylglycerol(35:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(35:0)Lipid Annotator, HMDB
1-octanoyl-2-pentadecanoyl-3-isododecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(8:0/15:0/i-12:0)Lipid Annotator, HMDB
Chemical FormulaC38H72O6
Average Molecular Weight624.988
Monoisotopic Molecular Weight624.532890038
IUPAC Name(2S)-1-[(10-methylundecanoyl)oxy]-3-(octanoyloxy)propan-2-yl pentadecanoate
Traditional Name(2S)-1-[(10-methylundecanoyl)oxy]-3-(octanoyloxy)propan-2-yl pentadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C38H72O6/c1-5-7-9-11-12-13-14-15-16-17-23-27-31-38(41)44-35(32-42-36(39)29-25-20-10-8-6-2)33-43-37(40)30-26-22-19-18-21-24-28-34(3)4/h34-35H,5-33H2,1-4H3/t35-/m0/s1
InChI KeyXPLTYPFWWWRDII-DHUJRADRSA-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
logP9.44ALOGPS
logP12.99ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity181.42 m³·mol⁻¹ChemAxon
Polarizability81.11 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, Positivesplash10-0006-0000009000-f43484fd59086848e8d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000009000-f43484fd59086848e8d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-003r-0004903000-606644302568c6d065c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000009000-2acdfe7342d76989ad6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000009000-2acdfe7342d76989ad6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-003r-0104903000-57e8029fabff55d60028View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000009000-288b9c40495c20333f2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000009000-288b9c40495c20333f2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000009000-288b9c40495c20333f2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-5231209000-9a5c6ada99ae641511eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9230211000-954c35a4223db1541f3cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6s-9461000000-ee149b970ee0032885c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dl-0942508000-715572ca182a884208d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014l-0690100000-af2a935bdc44f4bb232cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0950000000-5f92cec5b99be88eb72fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000009000-95b1e139f5534894625cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000009000-95b1e139f5534894625cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053i-0099909000-eaa0f10f2e821260517dView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0071284
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB043285
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131778091
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available