Showing metabocard for TG(22:2(13Z,16Z)/O-18:0/22:5(4Z,7Z,10Z,13Z,16Z)) (BMDB0108324)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 11:35:32 UTC
Update Date2020-04-22 20:13:27 UTC
BMDB IDBMDB0108324
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:2(13Z,16Z)/O-18:0/22:5(4Z,7Z,10Z,13Z,16Z))
DescriptionTG(22:2(13Z,16Z)/O-18:0/22:5(4Z,7Z,10Z,13Z,16Z)) 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)/O-18:0/22:5(4Z,7Z,10Z,13Z,16Z)) is made up of one 13Z,16Z-docosadienoyl(R1), one octadecyl(R2), and one 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(13Z,16Z-Docosadienoyl)-2-octadecanyl-3-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-glycerolHMDB
1-Docosadienoyl-2-stearyl-3-osbondoyl-glycerolHMDB
TAG(22:2/18:0/22:5)HMDB
TAG(62:7)HMDB
TG(22:2/18:0/22:5)HMDB
TG(62:7)HMDB
Tracylglycerol(22:2/18:0/22:5)HMDB
Tracylglycerol(62:7)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:2(13Z,16Z)/o-18:0/22:5(4Z,7Z,10Z,13Z,16Z))Lipid Annotator
(2S)-3-[(13Z,16Z)-Docosa-13,16-dienoyloxy]-2-(octadecyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acidGenerator
Chemical FormulaC65H114O5
Average Molecular Weight975.622
Monoisotopic Molecular Weight974.866626771
IUPAC Name(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-(octadecyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Traditional Name(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-(octadecyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C65H114O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-61-63(68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)62-70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,33,35,40,43,49,52,63H,4-15,18,21-24,27,30-32,34,36-39,41-42,44-48,50-51,53-62H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,35-33-,43-40-,52-49-/t63-/m1/s1
InChI KeyNUWNWKLFNLIBGW-ICUKYNIZSA-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
logP11.14ALOGPS
logP23ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count57ChemAxon
Refractivity313.77 m³·mol⁻¹ChemAxon
Polarizability129.79 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, Positivesplash10-00p0-0059005308-0fd9011e6e0eb20c5475View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0v00-0079003112-1ebd5b84b99d0799effdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-0093000321-d65b000af6381bf8ce45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00y0-0009001103-f08ee38034e7e06d18ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-0019000000-59270644cb91692ec211View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00n0-1029000000-083f5e8d8e29e5931895View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00ei-0009004102-30e2e42fa32b89c11cd8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-007a-0039003000-3579147a258f6434790dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-3019000000-4a1607ae360d5dfe6b87View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-057r-6205004194-c1561087e30f858481c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0541-4000000090-3dad6e8ea96206814e88View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001r-1009002270-7c0eda0ada1d19463b91View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0054633
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 Compound131765205
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available