Showing metabocard for TG(16:0/22:5(4Z,7Z,10Z,13Z,16Z)/20:2n6) (BMDB0099000)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 20:56:53 UTC
Update Date2020-04-22 19:14:19 UTC
BMDB IDBMDB0099000
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:0/22:5(4Z,7Z,10Z,13Z,16Z)/20:2n6)
DescriptionTG(16:0/22:5(4Z,7Z,10Z,13Z,16Z)/20:2n6) 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(16:0/22:5(4Z,7Z,10Z,13Z,16Z)/20:2n6) is made up of one hexadecanoyl(R1), one 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl(R2), and one 11Z,14Z-eicosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TG(16:0/22:5/20:2)Lipid Annotator, HMDB
TAG(16:0/22:5/20:2w6)Lipid Annotator, HMDB
TG(16:0/22:5/20:2n6)Lipid Annotator, HMDB
Tracylglycerol(16:0/22:5/20:2)Lipid Annotator, HMDB
TAG(16:0/22:5/20:2n6)Lipid Annotator, HMDB
TG(58:7)Lipid Annotator, HMDB
TG(16:0/22:5/20:2w6)Lipid Annotator, HMDB
1-palmitoyl-2-osbondoyl-3-eicosadienoyl-glycerolLipid Annotator, HMDB
TAG(16:0/22:5/20:2)Lipid Annotator, HMDB
Tracylglycerol(16:0/22:5/20:2w6)Lipid Annotator, HMDB
Tracylglycerol(16:0/22:5/20:2n6)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TAG(58:7)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
Tracylglycerol(58:7)Lipid Annotator, HMDB
1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-3-(11Z,14Z-eicosadienoyl)-glycerolLipid Annotator, HMDB
TG(16:0/22:5(4Z,7Z,10Z,13Z,16Z)/20:2n6)Lipid Annotator
(2S)-1-(Hexadecanoyloxy)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propan-2-yl (4Z,7Z,10E,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acidGenerator
Chemical FormulaC61H104O6
Average Molecular Weight933.497
Monoisotopic Molecular Weight932.783291069
IUPAC Name(2S)-1-(hexadecanoyloxy)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propan-2-yl (4Z,7Z,13Z)-docosa-4,7,10,13,16-pentaenoate
Traditional Name(2S)-1-(hexadecanoyloxy)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propan-2-yl (4Z,7Z,13Z)-docosa-4,7,10,13,16-pentaenoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])CC([H])=C([H])CCCCC
InChI Identifier
InChI=1S/C61H104O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,30,32,37,40,46,49,58H,4-15,18,21-24,29,31,33-36,38-39,41-45,47-48,50-57H2,1-3H3/b19-16-,20-17-,27-25-,28-26-,32-30+,40-37-,49-46-/t58-/m0/s1
InChI KeyBSTJLPXBNOSXRB-QLOIVLGJSA-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
logP10.79ALOGPS
logP20.84ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity295.12 m³·mol⁻¹ChemAxon
Polarizability120.54 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, Positivesplash10-0hju-0096007004-256ceca24116b4a66239View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-044u-0094002020-191043bbd35110073858View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dr-0192000130-124b3217de9157723fc3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-0095002001-f34fe1e46d76c618b28eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0095001000-132e4003169fa2b668feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3096000000-90d0020d811161f67e76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-053r-0047009008-7ce903749f77cdf5f4e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0049003002-2b63b9c72da2b016e8bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1059000021-c1da5c55bbbf05f1c69dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-00a9d095f493c6e0d40eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-00a9d095f493c6e0d40eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0en0-0099009009-df257feaa06a56482657View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1120002029-bab9441a77f8ab0027b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-3227001193-81a354b9bf38f7a3dc03View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0229004152-b7851c1d0e500c993251View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000009-b85b26c56819a8012c0cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-b85b26c56819a8012c0cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-0010009002-0e4144c300e8e1048a8aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-979633e500b8f54122d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-979633e500b8f54122d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000009-979633e500b8f54122d8View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0044460
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB101054
KNApSAcK IDNot Available
Chemspider ID74854321
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available