Showing metabocard for TG(15:0/22:2(13Z,16Z)/O-18:0) (BMDB0098299)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 18:18:26 UTC
Update Date2020-04-22 19:09:54 UTC
BMDB IDBMDB0098299
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(15:0/22:2(13Z,16Z)/O-18:0)
DescriptionTG(15:0/22:2(13Z,16Z)/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(15:0/22:2(13Z,16Z)/O-18:0) is made up of one pentadecanoyl(R1), one 13Z,16Z-docosadienoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-(13Z,16Z-docosadienoyl)-3-octadecanyl-glycerolHMDB
1-Pentadecanoyl-2-docosadienoyl-3-stearyl-glycerolHMDB
TAG(15:0/22:2/18:0)HMDB
TAG(55:2)HMDB
TG(15:0/22:2/18:0)HMDB
TG(55:2)HMDB
Tracylglycerol(15:0/22:2/18:0)HMDB
Tracylglycerol(55:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(15:0/22:2(13Z,16Z)/o-18:0)Lipid Annotator
(2R)-1-(Octadecyloxy)-3-(pentadecanoyloxy)propan-2-yl (13Z,16Z)-docosa-13,16-dienoic acidGenerator
Chemical FormulaC58H110O5
Average Molecular Weight887.513
Monoisotopic Molecular Weight886.835326642
IUPAC Name(2R)-1-(octadecyloxy)-3-(pentadecanoyloxy)propan-2-yl (13Z,16Z)-docosa-13,16-dienoate
Traditional Name(2R)-1-(octadecyloxy)-3-(pentadecanoyloxy)propan-2-yl (13Z,16Z)-docosa-13,16-dienoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCCCC(=O)O[C@]([H])(COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C58H110O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-56(55-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)54-61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,56H,4-15,17-18,20-24,26,28-55H2,1-3H3/b19-16-,27-25-/t56-/m1/s1
InChI KeyZOQANVPWQNGFBJ-HAVOCZCHSA-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
logP10.99ALOGPS
logP21.69ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity275.98 m³·mol⁻¹ChemAxon
Polarizability121.02 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-0089054080-6adab604a6e825f880f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0v00-0097012220-7cdf215d25122a5b53d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v0r-0293001430-93ffeecc44ae4bcf33c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00rl-0093021020-41891bdad7109730a626View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0092001000-1cef6f8df66c9b5937f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-2195000000-089f93e2780e369dbc91View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-0064025090-6bb720edc93e6dc3a9acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052e-0089032010-cc4ded2177f7ede8586aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000l-2079001000-2c84dd6b581d8ad391bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-3012022390-8ab17ef2b03f9fe875e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0600-9113001620-29e1aa6100f402ccd217View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-5339001200-32eed7a5395cc8ef33e7View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0043568
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 Compound131754688
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available