Showing metabocard for TG(16:0/22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)) (BMDB0099121)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 21:06:47 UTC
Update Date2020-04-22 19:15:05 UTC
BMDB IDBMDB0099121
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:0/22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z))
DescriptionTG(16:0/22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)) 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(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)) is made up of one hexadecanoyl(R1), one 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl(R2), and one 9Z,12Z-octadecadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Hexadecanoyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-3-(9Z,12Z-octadecadienoyl)-glycerolHMDB
1-Palmitoyl-2-docosapentaenoyl-3-linoleoyl-glycerolHMDB
TAG(16:0/22:5/18:2)HMDB
TAG(56:7)HMDB
TG(16:0/22:5/18:2)HMDB
TG(56:7)HMDB
Tracylglycerol(16:0/22:5/18:2)HMDB
Tracylglycerol(56:7)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(16:0/22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z))Lipid Annotator
Chemical FormulaC59H100O6
Average Molecular Weight905.443
Monoisotopic Molecular Weight904.75199094
IUPAC Name(2S)-1-(hexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Traditional Name(2S)-1-(hexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-27,29-31,35,38,56H,4-6,8-9,11-15,18,21-24,28,32-34,36-37,39-55H2,1-3H3/b10-7-,19-16-,20-17-,27-25-,30-29-,31-26-,38-35-/t56-/m0/s1
InChI KeyBVDLCWSVQFJEDL-MHQQAYDDSA-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
logP10.67ALOGPS
logP19.95ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity285.91 m³·mol⁻¹ChemAxon
Polarizability116.01 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-0000000009-4cf8f8fed6d82cdab30cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-4cf8f8fed6d82cdab30cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-0000049003-6be37d26b9cc52364a31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06vr-0091010001-beaf41c2805a0b29e30fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06vr-0091000000-558abb91ef996b6fcedbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06vi-2092000000-aaf35cc8842edf202b10View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-7211023479-e2a9b0392354b194e36dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-6016020390-234d2dbdf83d9ec48fb5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-040r-3468023390-edeec8e2e9d08cd235eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ufr-0095034007-83cab155f7cf2366c994View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-0069001000-b86ab83af1dd79699f0cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3098000000-ede55305d707eee65a82View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-7febc9d4e11dc117e156View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-7febc9d4e11dc117e156View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000009-7febc9d4e11dc117e156View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-c5425578b3eacdd37b5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-c5425578b3eacdd37b5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-0010049003-0055473b899c8d4c74ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-1d3d924d4bcfab4198beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-1d3d924d4bcfab4198beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0xt0-0090099009-da830df75dea91d0b174View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0044598
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 Compound131755649
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available