Showing metabocard for TG(22:1(13Z)/15:0/22:4(7Z,10Z,13Z,16Z)) (BMDB0105264)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 07:40:39 UTC
Update Date2020-04-22 19:54:00 UTC
BMDB IDBMDB0105264
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:1(13Z)/15:0/22:4(7Z,10Z,13Z,16Z))
DescriptionTG(22:1(13Z)/15:0/22:4(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(22:1(13Z)/15:0/22:4(7Z,10Z,13Z,16Z)) is made up of one 13Z-docosenoyl(R1), one pentadecanoyl(R2), and one 7Z,10Z,13Z,16Z-docosatetraenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(13Z-Docosenoyl)-2-pentadecanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycerolHMDB
1-Erucoyl-2-pentadecanoyl-3-adrenoyl-glycerolHMDB
TAG(22:1/15:0/22:4)HMDB
TAG(59:5)HMDB
TG(22:1/15:0/22:4)HMDB
TG(59:5)HMDB
Tracylglycerol(22:1/15:0/22:4)HMDB
Tracylglycerol(59:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:1(13Z)/15:0/22:4(7Z,10Z,13Z,16Z))Lipid Annotator
Chemical FormulaC62H110O6
Average Molecular Weight951.556
Monoisotopic Molecular Weight950.830241262
IUPAC Name(2S)-3-[(13Z)-docos-13-enoyloxy]-2-(pentadecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Traditional Name(2S)-3-[(13Z)-docos-13-enoyloxy]-2-(pentadecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C62H110O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-42-45-48-51-54-60(63)66-57-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,31,33,37,40,59H,4-15,17-18,20-24,29-30,32,34-36,38-39,41-58H2,1-3H3/b19-16-,27-25-,28-26-,33-31-,40-37-/t59-/m1/s1
InChI KeyYTUJDECLAQIFQH-PQRKSCCKSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • 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
  • Adiposome
  • 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
logP10.88ALOGPS
logP22ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity297.48 m³·mol⁻¹ChemAxon
Polarizability126.31 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, Positivesplash10-014i-0000000009-e8f6f20e1fdf0a772801View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-e8f6f20e1fdf0a772801View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0n29-0000009403-f728aa29e6dafe080e9bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kv-0039001202-d76d37bdd5db389b73c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-0029000000-401a9279fc729722606fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0016-2159000000-6b813889bbf49ff38ce0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000b-0069013207-e8c2206dc9fd85ed9387View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01b9-0079001000-ccc01be4e8a988870133View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06ei-1039000000-e396f019a1f812bf1e54View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-f73db36c4a188c303832View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-f73db36c4a188c303832View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000000009-f73db36c4a188c303832View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000009-e4b9a9a9e8585bf0c174View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-e4b9a9a9e8585bf0c174View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0n29-0001009403-08408620904151db24c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0w4i-4542012359-61dd25cdb4db1e945c3dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-5142000190-e38362e4d5252fd2d3aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-1489000730-13d34a08afec8a2f5e8dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-d0e40fe657abb4270507View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-d0e40fe657abb4270507View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0en0-0009009909-95eb2d276507c544ab64View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0051433
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 Compound131762164
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available