Showing metabocard for TG(22:2(13Z,16Z)/24:1(15Z)/O-18:0) (BMDB0108181)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 11:24:26 UTC
Update Date2020-04-22 20:12:33 UTC
BMDB IDBMDB0108181
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:2(13Z,16Z)/24:1(15Z)/O-18:0)
DescriptionTG(22:2(13Z,16Z)/24:1(15Z)/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(22:2(13Z,16Z)/24:1(15Z)/O-18:0) is made up of one 13Z,16Z-docosadienoyl(R1), one 15Z-tetracosenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(13Z,16Z-Docosadienoyl)-2-(15Z-tetracosanoyl)-3-octadecanyl-glycerolHMDB
1-Docosadienoyl-2-nervonoyl-3-stearyl-glycerolHMDB
TAG(22:2/24:1/18:0)HMDB
TAG(64:3)HMDB
TG(22:2/24:1/18:0)HMDB
TG(64:3)HMDB
Tracylglycerol(22:2/24:1/18:0)HMDB
Tracylglycerol(64:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:2(13Z,16Z)/24:1(15Z)/o-18:0)Lipid Annotator
(2R)-1-[(13Z,16Z)-Docosa-13,16-dienoyloxy]-3-(octadecyloxy)propan-2-yl (15Z)-tetracos-15-enoic acidGenerator
Chemical FormulaC67H126O5
Average Molecular Weight1011.74
Monoisotopic Molecular Weight1010.960527157
IUPAC Name(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-(octadecyloxy)propan-2-yl (15Z)-tetracos-15-enoate
Traditional Name(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-(octadecyloxy)propan-2-yl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C67H126O5/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-40-43-46-49-52-55-58-61-67(69)72-65(63-70-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)64-71-66(68)60-57-54-51-48-45-42-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h17,20,25-26,28-29,65H,4-16,18-19,21-24,27,30-64H2,1-3H3/b20-17-,28-25-,29-26-/t65-/m1/s1
InChI KeyAWTYKEJSXSYOCP-VMNTVSPWSA-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
logP10.91ALOGPS
logP25.33ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count63ChemAxon
Refractivity318.5 m³·mol⁻¹ChemAxon
Polarizability138.88 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, Negativesplash10-014r-2009002000-1669f22dafa6f65a048eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-0029001000-a23e7aea2806c5774de3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-2029000000-19716bc26f1d67215f47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-7009005000-a7081a9c5ab8b547f1f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4u-1009002000-fd7604be4f835f5d52c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-2009000000-c316bbb711611df13a75View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0292-2019005001-dec2157eae8f4271e18bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0v01-0039002102-4c7f01b38b2b9af11181View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-0059000133-6b6f2cfabf7945f70508View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-9004004123-ce15a6a22355f5fc29f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fs-9105001143-7203a0d3f3265ac86930View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-2219000020-7965243a95471750125fView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0054490
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 Compound131765078
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available