Showing metabocard for TG(15:0/O-18:0/20:3(5Z,8Z,11Z)) (BMDB0098522)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 18:37:12 UTC
Update Date2020-04-22 19:11:18 UTC
BMDB IDBMDB0098522
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(15:0/O-18:0/20:3(5Z,8Z,11Z))
DescriptionTG(15:0/O-18:0/20:3(5Z,8Z,11Z)) 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-18:0/20:3(5Z,8Z,11Z)) is made up of one pentadecanoyl(R1), one octadecyl(R2), and one 5Z,8Z,11Z-eicosatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-octadecanyl-3-(5Z,8Z,11Z-eicosatrienoyl)-glycerolHMDB
1-Pentadecanoyl-2-stearyl-3-meadoyl-glycerolHMDB
TAG(15:0/18:0/20:3)HMDB
TAG(53:3)HMDB
TG(15:0/18:0/20:3)HMDB
TG(53:3)HMDB
Tracylglycerol(15:0/18:0/20:3)HMDB
Tracylglycerol(53:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(15:0/o-18:0/20:3(5Z,8Z,11Z))Lipid Annotator
(2S)-2-(Octadecyloxy)-3-(pentadecanoyloxy)propyl (5Z,11Z)-icosa-5,8,11-trienoic acidGenerator
Chemical FormulaC56H104O5
Average Molecular Weight857.443
Monoisotopic Molecular Weight856.788376449
IUPAC Name(2S)-2-(octadecyloxy)-3-(pentadecanoyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Traditional Name(2S)-2-(octadecyloxy)-3-(pentadecanoyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C56H104O5/c1-4-7-10-13-16-19-22-25-27-29-30-32-35-38-41-44-47-50-56(58)61-53-54(52-60-55(57)49-46-43-40-37-34-24-21-18-15-12-9-6-3)59-51-48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h25,27,30,32,38,41,54H,4-24,26,28-29,31,33-37,39-40,42-53H2,1-3H3/b27-25-,32-30-,41-38-/t54-/m0/s1
InChI KeyAKBDOUIDLIXAPH-LZWIKYMTSA-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
logP11.03ALOGPS
logP20.44ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity267.89 m³·mol⁻¹ChemAxon
Polarizability116.64 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, Positivesplash10-0550-0092043050-382591999534a8960d39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fbj-0192012200-1d64b9e97913e6e4e5a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0r3a-0490013600-a8d941ad6c998174ae63View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0abl-0093001010-0b915d02886d3fd17014View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-059f-0094000000-d158d398eebceae84626View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-2093000000-b77d142587487746b047View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5040044390-dab651b41f2f5610d9a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abi-9020001610-61a3227c99c02af68b55View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pba-3359003200-cd8013e43c24ed7ef802View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0098042040-7976f26cfe9be8d0f471View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0093010000-042d4d1e1e11b4faa36bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3296000000-f30a9c0b6f125bdedc9cView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0043812
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 Compound131754930
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available