Showing metabocard for TG(16:0/14:1(9Z)/22:4(7Z,10Z,13Z,16Z)) (BMDB0098683)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 18:50:23 UTC
Update Date2020-04-22 19:12:19 UTC
BMDB IDBMDB0098683
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:0/14:1(9Z)/22:4(7Z,10Z,13Z,16Z))
DescriptionTG(16:0/14:1(9Z)/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(16:0/14:1(9Z)/22:4(7Z,10Z,13Z,16Z)) is made up of one hexadecanoyl(R1), one 9Z-tetradecenoyl(R2), and one 7Z,10Z,13Z,16Z-docosatetraenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Hexadecanoyl-2-(9Z-tetradecenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycerolHMDB
1-Palmitoyl-2-myristoleoyl-3-adrenoyl-glycerolHMDB
TAG(16:0/14:1/22:4)HMDB
TAG(52:5)HMDB
TG(16:0/14:1/22:4)HMDB
TG(52:5)HMDB
Tracylglycerol(16:0/14:1/22:4)HMDB
Tracylglycerol(52:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(16:0/14:1(9Z)/22:4(7Z,10Z,13Z,16Z))Lipid Annotator
Chemical FormulaC55H96O6
Average Molecular Weight853.367
Monoisotopic Molecular Weight852.720690811
IUPAC Name(2S)-3-(hexadecanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Traditional Name(2S)-3-(hexadecanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCC
InChI Identifier
InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-34-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-32-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-33-30-23-20-17-14-11-8-5-2/h15-16,18-19,24-25,27-28,31,34,52H,4-14,17,20-23,26,29-30,32-33,35-51H2,1-3H3/b18-15-,19-16-,25-24-,28-27-,34-31-/t52-/m0/s1
InChI KeyRXJPMHUSUSIBKN-UQIIGITJSA-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
logP18.89ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity265.28 m³·mol⁻¹ChemAxon
Polarizability111.63 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, Positivesplash10-00di-0000000090-fe50cf5e3e8848aa0fb7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-fe50cf5e3e8848aa0fb7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fmj-0000094030-d9f62556b7abe5291662View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bwi-0095002010-bbd1b22531840f744885View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bu9-0096000000-c58ecea094d930eac658View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-2094000000-e94245d86ea83fb04217View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-bcd2d2d316def6536c97View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-bcd2d2d316def6536c97View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14k0-0004009040-5d32e5158e637543b506View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uxr-0092042040-09a009c0c999b0bcec41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-0092000000-f6b28b310f24db31ce04View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pc0-2094000000-9337f02e80660ff9930bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-f158df76cf8ad9a7af60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-f158df76cf8ad9a7af60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000090-f158df76cf8ad9a7af60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-8a35ac24e5e6b2bbde71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-8a35ac24e5e6b2bbde71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fmj-0010094030-b66298e2681f3ef2cdd3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ufr-4530032390-0b324449b6cdef315a6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-7451000930-2058d9b172771be27c79View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-2496002100-797ca01f4e4b172776f6View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0044044
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 Compound131755131
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available