Showing metabocard for TG(16:1(9Z)/15:0/22:5(4Z,7Z,10Z,13Z,16Z)) (BMDB0102568)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 03:45:59 UTC
Update Date2020-04-22 19:36:54 UTC
BMDB IDBMDB0102568
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:1(9Z)/15:0/22:5(4Z,7Z,10Z,13Z,16Z))
DescriptionTG(16:1(9Z)/15:0/22:5(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(16:1(9Z)/15:0/22:5(4Z,7Z,10Z,13Z,16Z)) is made up of one 9Z-hexadecenoyl(R1), one pentadecanoyl(R2), and one 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Hexadecenoyl)-2-pentadecanoyl-3-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-glycerolHMDB
1-Palmitoleoyl-2-pentadecanoyl-3-osbondoyl-glycerolHMDB
TAG(16:1/15:0/22:5)HMDB
TAG(53:6)HMDB
TG(16:1/15:0/22:5)HMDB
TG(53:6)HMDB
Tracylglycerol(16:1/15:0/22:5)HMDB
Tracylglycerol(53:6)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(16:1(9Z)/15:0/22:5(4Z,7Z,10Z,13Z,16Z))Lipid Annotator
Chemical FormulaC56H96O6
Average Molecular Weight865.378
Monoisotopic Molecular Weight864.720690811
IUPAC Name(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(pentadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Traditional Name(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(pentadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C56H96O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-32-35-37-40-43-46-49-55(58)61-52-53(62-56(59)50-47-44-41-38-33-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-34-31-23-20-17-14-11-8-5-2/h16,19-20,23,25-26,28-29,32,35,40,43,53H,4-15,17-18,21-22,24,27,30-31,33-34,36-39,41-42,44-52H2,1-3H3/b19-16-,23-20-,26-25-,29-28-,35-32-,43-40-/t53-/m0/s1
InChI KeySLVMJOASRUYQFS-GFMUOXADSA-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
logP10.69ALOGPS
logP18.98ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity270.99 m³·mol⁻¹ChemAxon
Polarizability111.35 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, Positivesplash10-001i-0000000090-4b683e9477487bd48998View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-4b683e9477487bd48998View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-04br-0000049030-e5d6941bbe46a108f2fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0imr-0095002010-3d06b4fa508358a0fd57View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w4r-0096000000-28f8ffde8bd312525f12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zic-2094000000-dcc26ae2cd86a20f79b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-7f029621924f8400486bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-7f029621924f8400486bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000090-7f029621924f8400486bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-3e2fd317a900c87e18adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-3e2fd317a900c87e18adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0450-0010049030-53f7bd95f5fcb15db984View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03ec-0093032040-e542efa7494f5d4135dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014l-0092000000-27249039e5b652b70e78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0lfr-2095000000-26942cf4f753cf00198eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-46f8a125ba349f257660View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-46f8a125ba349f257660View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01n0-0004009040-cb4ce630fb7041b4ac17View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-016r-5340023290-09fc56437cc9415da214View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-8172000960-1c7b51dca73ed240757eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-1195001100-23b47d17348200ed9f9bView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0048449
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 Compound131759286
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available