Showing metabocard for TG(18:0/18:0/i-19:0) (BMDB0090246)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 14:42:44 UTC
Update Date2020-04-22 18:42:41 UTC
BMDB IDBMDB0090246
Secondary Accession Numbers
  • BMDB90246
Metabolite Identification
Common NameTG(18:0/18:0/i-19:0)
DescriptionTG(18:0/18:0/i-19:0) 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(18:0/18:0/i-19:0) is made up of one octadecanoyl(R1), one octadecanoyl(R2), and one 17-methyloctadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-octadecanoyl-2-octadecanoyl-3-isononadecanoyl-glycerolLipid Annotator, HMDB
1-stearoyl-2-stearoyl-3-isononadecanoyl-glycerolLipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TAG(55:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(18:0/18:0/i-19:0)Lipid Annotator
Tracylglycerol(55:0)Lipid Annotator, HMDB
TAG(18:0/18:0/i-19:0)Lipid Annotator, HMDB
Tracylglycerol(18:0/18:0/i-19:0)Lipid Annotator, HMDB
TG(55:0)Lipid Annotator, HMDB
(2S)-2,3-Bis(octadecanoyloxy)propyl 17-methyloctadecanoic acidGenerator, HMDB
Chemical FormulaC58H112O6
Average Molecular Weight905.528
Monoisotopic Molecular Weight904.845891326
IUPAC Name(2S)-2,3-bis(octadecanoyloxy)propyl 17-methyloctadecanoate
Traditional Name(2S)-2,3-bis(octadecanoyloxy)propyl 17-methyloctadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C58H112O6/c1-5-7-9-11-13-15-17-19-21-25-29-33-37-41-45-49-56(59)62-52-55(64-58(61)51-47-43-39-35-31-26-22-20-18-16-14-12-10-8-6-2)53-63-57(60)50-46-42-38-34-30-27-23-24-28-32-36-40-44-48-54(3)4/h54-55H,5-53H2,1-4H3/t55-/m0/s1
InChI KeyXMVHPWVSLJZVOY-GNFJTHHVSA-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
logP10.57ALOGPS
logP21.88ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity273.44 m³·mol⁻¹ChemAxon
Polarizability123.89 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-0000000009-e70e5c7e6252f8ee8c86View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-e70e5c7e6252f8ee8c86View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-0000009003-a37572fd07d5cfe8d939View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0072006009-c23a37c8b10d4b36ac55View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-075a-0069003000-d9bc959d384833a234e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053s-1094003000-d3afaa9108be58ff132bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-03016e1fa888e42abf74View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-03016e1fa888e42abf74View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0dmi-0009009009-c62a16db293c5ac468bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-7130004219-e33bad745f6c847f3637View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0600-9130101210-5e80a4481922d4bb886dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9587000100-ed072ac83665e66aae93View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-00c6dd835d7efaa7b0b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-00c6dd835d7efaa7b0b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000009-00c6dd835d7efaa7b0b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-c705e8a6fbb38d1be275View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-c705e8a6fbb38d1be275View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-0010009003-6fa51af7b4882827e0d9View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0108866
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB080685
KNApSAcK IDNot Available
Chemspider ID74872747
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131816944
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available