Showing metabocard for TG(22:5(4Z,7Z,10Z,13Z,16Z)/14:1(9Z)/O-18:0) (BMDB0108663)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 12:02:16 UTC
Update Date2020-04-22 20:15:36 UTC
BMDB IDBMDB0108663
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:5(4Z,7Z,10Z,13Z,16Z)/14:1(9Z)/O-18:0)
DescriptionTG(22:5(4Z,7Z,10Z,13Z,16Z)/14:1(9Z)/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(22:5(4Z,7Z,10Z,13Z,16Z)/14:1(9Z)/O-18:0) is made up of one 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl(R1), one 9Z-tetradecenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(4Z,7Z,10Z,13Z,16Z-Docosapentaenoyl)-2-(9Z-tetradecenoyl)-3-octadecanyl-glycerolHMDB
1-Osbondoyl-2-myristoleoyl-3-stearyl-glycerolHMDB
TAG(22:5/14:1/18:0)HMDB
TAG(54:6)HMDB
TG(22:5/14:1/18:0)HMDB
TG(54:6)HMDB
Tracylglycerol(22:5/14:1/18:0)HMDB
Tracylglycerol(54:6)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:5(4Z,7Z,10Z,13Z,16Z)/14:1(9Z)/o-18:0)Lipid Annotator
(2R)-3-(Octadecyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (4Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acidGenerator
Chemical FormulaC57H100O5
Average Molecular Weight865.422
Monoisotopic Molecular Weight864.75707632
IUPAC Name(2R)-3-(octadecyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Traditional Name(2R)-3-(octadecyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCC
InChI Identifier
InChI=1S/C57H100O5/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-33-36-38-41-44-47-50-56(58)61-54-55(62-57(59)51-48-45-42-39-35-21-18-15-12-9-6-3)53-60-52-49-46-43-40-37-34-32-27-25-23-20-17-14-11-8-5-2/h15-16,18-19,24,26,29-30,33,36,41,44,55H,4-14,17,20-23,25,27-28,31-32,34-35,37-40,42-43,45-54H2,1-3H3/b18-15-,19-16-,26-24-,30-29-,36-33-,44-41-/t55-/m1/s1
InChI KeyZNTJHSADIKAENG-AMGYIWELSA-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
logP11.04ALOGPS
logP19.8ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity275.84 m³·mol⁻¹ChemAxon
Polarizability113.51 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, Positivesplash10-07br-0096035170-4c2f326f7801f2342300View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0r09-0195012310-1b5d42371d29295c20a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-11b9-0294000810-4557c861bfe6ff816a6bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-0059003030-b1baae09a769233904b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0049011000-17a152de6e81dc682cb9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-3197000000-b51fb3a24ef740bb78e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01u0-0079082070-4201783379f5cc88209aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pdr-0079023010-3e4707159c306295b301View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2197000000-cd4a82a4f2e24ed48151View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-7320023890-8bc02861ffb97ef75c3dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-7131000920-5b30cefd11b734d2371fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0198011300-47a9674e2a4afb482353View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0054972
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 Compound131765516
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available