Showing metabocard for TG(15:0/14:0/O-18:0) (BMDB0097844)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 17:41:09 UTC
Update Date2020-04-22 19:07:01 UTC
BMDB IDBMDB0097844
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(15:0/14:0/O-18:0)
DescriptionTG(15:0/14:0/O-18:0) 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(15:0/14:0/O-18:0) is made up of one pentadecanoyl(R1), one tetradecanoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-myristoyl-3-stearyl-glycerolHMDB
1-Pentadecanoyl-2-tetradecanoyl-3-octadecanyl-glycerolHMDB
TAG(15:0/14:0/18:0)HMDB
TAG(47:0)HMDB
TG(15:0/14:0/18:0)HMDB
TG(47:0)HMDB
Tracylglycerol(15:0/14:0/18:0)HMDB
Tracylglycerol(47:0)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(15:0/14:0/o-18:0)Lipid Annotator
(2R)-3-(Octadecyloxy)-2-(tetradecanoyloxy)propyl pentadecanoic acidGenerator
Chemical FormulaC50H98O5
Average Molecular Weight779.329
Monoisotopic Molecular Weight778.741426256
IUPAC Name(2R)-3-(octadecyloxy)-2-(tetradecanoyloxy)propyl pentadecanoate
Traditional Name(2R)-3-(octadecyloxy)-2-(tetradecanoyloxy)propyl pentadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C50H98O5/c1-4-7-10-13-16-19-22-24-25-26-27-30-33-36-39-42-45-53-46-48(55-50(52)44-41-38-35-32-28-21-18-15-12-9-6-3)47-54-49(51)43-40-37-34-31-29-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3/t48-/m1/s1
InChI KeyBLDJXKIJCIYNSF-QSCHNALKSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentAlkyldiacylglycerols
Alternative Parents
Substituents
  • Alkyldiacylglycerol
  • Glycerol ether
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • 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
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • 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
logP10.75ALOGPS
logP18.86ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity236.93 m³·mol⁻¹ChemAxon
Polarizability107.22 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, Positivesplash10-0h00-0091061400-8e6efa7a0c58087452a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w4i-0292022100-4593be6897ea40ca37d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-0892028300-83f81f29d45c8d30ba69View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00bc-0090020200-2088136056e0dbc729cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-0090010000-ecf6c0564560fda6bbc5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-2190000000-70db9e2da39b63c89d13View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-3230041900-3247230d0a523f81a375View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-07r9-9350027200-c846f50045c0d12318e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08g0-4293001000-10e8721e6ccc5a435240View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0080050900-948caf544ebdb4b5abb4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kbf-0091030100-964074bcb0893b4b66ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056u-0190010000-74b85d867ba693705d21View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0042988
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131754124
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available