Showing metabocard for TG(15:0/O-18:0/18:0) (BMDB0098515)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 18:36:38 UTC
Update Date2020-04-22 19:11:15 UTC
BMDB IDBMDB0098515
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(15:0/O-18:0/18:0)
DescriptionTG(15:0/O-18:0/18:0) 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/O-18:0/18:0) is made up of one pentadecanoyl(R1), one octadecyl(R2), and one octadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-octadecanyl-3-octadecanoyl-glycerolHMDB
1-Pentadecanoyl-2-stearyl-3-stearoyl-glycerolHMDB
TAG(15:0/18:0/18:0)HMDB
TAG(51:0)HMDB
TG(15:0/18:0/18:0)HMDB
TG(51:0)HMDB
Tracylglycerol(15:0/18:0/18:0)HMDB
Tracylglycerol(51:0)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(15:0/o-18:0/18:0)Lipid Annotator
(2S)-2-(Octadecyloxy)-3-(pentadecanoyloxy)propyl octadecanoic acidGenerator
Chemical FormulaC54H106O5
Average Molecular Weight835.437
Monoisotopic Molecular Weight834.804026513
IUPAC Name(2S)-2-(octadecyloxy)-3-(pentadecanoyloxy)propyl octadecanoate
Traditional Name(2S)-2-(octadecyloxy)-3-(pentadecanoyloxy)propyl octadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C54H106O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-57-52(50-58-53(55)47-44-41-38-35-32-24-21-18-15-12-9-6-3)51-59-54(56)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3/t52-/m0/s1
InChI KeyHLRMBFLRYARUBS-MPLRIKRWSA-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
logP10.81ALOGPS
logP20.64ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity255.34 m³·mol⁻¹ChemAxon
Polarizability116.23 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, Positivesplash10-0gbi-0091060040-252d7fc9da9c59a64babView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fvi-0192021200-882886e3b9e47d20c118View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v00-0290013400-f777ebe4b3def1978feaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00lu-0090010010-1f50f2726f5ad221e9acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00sl-0090000000-de9d90b591c9a4e5c322View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-1091000000-26f21053d83a2e677e6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-5030060290-774960412975af9eb582View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05g1-9210000310-fc52dbd13f661df99f23View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f96-5397001000-14137dc673480cb4481bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001l-0090020040-d6d6ee9e2ed80fd1bf33View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000w-0091020000-0b3c3f6cf2ecd628873bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001l-1190000000-722e52d10e9d7065db8eView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0043803
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 Compound131754921
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available