Showing metabocard for TG(24:1(15Z)/22:4(7Z,10Z,13Z,16Z)/24:1(15Z)) (BMDB0106037)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 08:41:00 UTC
Update Date2020-04-22 19:58:57 UTC
BMDB IDBMDB0106037
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:1(15Z)/22:4(7Z,10Z,13Z,16Z)/24:1(15Z))
DescriptionTG(24:1(15Z)/22:4(7Z,10Z,13Z,16Z)/24:1(15Z)) 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(24:1(15Z)/22:4(7Z,10Z,13Z,16Z)/24:1(15Z)) is made up of one 15Z-tetracosenoyl(R1), one 7Z,10Z,13Z,16Z-docosatetraenoyl(R2), and one 15Z-tetracosenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TAG(24:1/22:4/24:1)HMDB
TAG(70:6)HMDB
TriacylglycerolHMDB
Tracylglycerol(24:1/22:4/24:1)HMDB
TG(24:1/22:4/24:1)HMDB
TriglycerideHMDB
Tracylglycerol(70:6)HMDB
TG(70:6)HMDB
1-(15Z-Tetracosanoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-(15Z-tetracosanoyl)-glycerolHMDB
1-Nervonoyl-2-adrenoyl-3-nervonoyl-glycerolHMDB
TG(24:1(15Z)/22:4(7Z,10Z,13Z,16Z)/24:1(15Z))Lipid Annotator
Chemical FormulaC73H130O6
Average Molecular Weight1103.8097
Monoisotopic Molecular Weight1102.986741892
IUPAC Name2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propyl (15Z)-tetracos-15-enoate
Traditional Name2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propyl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C73H130O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-41-44-47-50-53-56-59-62-65-71(74)77-68-70(79-73(76)67-64-61-58-55-52-49-46-43-38-33-30-27-24-21-18-15-12-9-6-3)69-78-72(75)66-63-60-57-54-51-48-45-42-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,25-30,38,43,49,52,70H,4-17,19-20,22-24,31-37,39-42,44-48,50-51,53-69H2,1-3H3/b21-18-,28-25-,29-26-,30-27-,43-38-,52-49-
InChI KeyZGXBXDMIBWUTGU-PFWPHPSSSA-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
logP10.8ALOGPS
logP26.53ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count66ChemAxon
Refractivity349.21 m³·mol⁻¹ChemAxon
Polarizability146.83 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-0900000000-9d74a237d3f3b5675a44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-9d74a237d3f3b5675a44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fki-0300000900-f0c644d0713c80e73961View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-7902000505-6346363f781a00b44088View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-099a-5004000309-0a6aad93b0f07a466d41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1319000235-73f223ddb70e183b94aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uxr-0609200700-7ae56e2532f256ed12ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pi0-0009500200-2b48c8f4bac71f69d34aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-2009300000-c2a81c0b83411e0f2e0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-aa7970a7fe0cd70603e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-aa7970a7fe0cd70603e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fki-0301000900-5516454d5224b3b6c83fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-8d54b2c932ac281404c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-8d54b2c932ac281404c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03vo-0404000900-e501f2747a3b15d86237View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-c63b0a175c4f0e606acbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-c63b0a175c4f0e606acbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0900000000-c63b0a175c4f0e606acbView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0052253
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 Compound131762944
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available