Showing metabocard for TG(24:1(15Z)/15:0/20:2n6) (BMDB0105721)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 08:17:06 UTC
Update Date2020-04-22 19:56:52 UTC
BMDB IDBMDB0105721
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:1(15Z)/15:0/20:2n6)
DescriptionTG(24:1(15Z)/15:0/20:2n6) 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(24:1(15Z)/15:0/20:2n6) is made up of one 15Z-tetracosenoyl(R1), one pentadecanoyl(R2), and one 11Z,14Z-eicosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TG(24:1/15:0/20:2W6)HMDB
TriacylglycerolHMDB
TAG(24:1/15:0/20:2W6)HMDB
TAG(59:3)HMDB
Tracylglycerol(24:1/15:0/20:2)HMDB
Tracylglycerol(24:1/15:0/20:2W6)HMDB
TriglycerideHMDB
Tracylglycerol(59:3)HMDB
Tracylglycerol(24:1/15:0/20:2n6)HMDB
TAG(24:1/15:0/20:2)HMDB
TG(24:1/15:0/20:2n6)HMDB
1-Nervonoyl-2-pentadecanoyl-3-eicosadienoyl-glycerolHMDB
TG(24:1/15:0/20:2)HMDB
TG(59:3)HMDB
1-(15Z-Tetracosanoyl)-2-pentadecanoyl-3-(11Z,14Z-eicosadienoyl)-glycerolHMDB
TAG(24:1/15:0/20:2n6)HMDB
TG(24:1(15Z)/15:0/20:2n6)Lipid Annotator
3-[(11Z,14Z)-Nonadeca-11,14-dienoyloxy]-2-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoic acidGenerator
Chemical FormulaC61H112O6
Average Molecular Weight941.5384
Monoisotopic Molecular Weight940.845891316
IUPAC Name3-[(11Z,14Z)-nonadeca-11,14-dienoyloxy]-2-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoate
Traditional Name3-[(11Z,14Z)-nonadeca-11,14-dienoyloxy]-2-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCC)OC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C61H112O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-35-37-40-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-38-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-39-36-34-28-26-23-20-17-14-11-8-5-2/h14,17,23,25-27,58H,4-13,15-16,18-22,24,28-57H2,1-3H3/b17-14-,26-23-,27-25-
InChI KeyVXQASRRHTRCKIU-UHWOILSDSA-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
logP22.28ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count57ChemAxon
Refractivity290.65 m³·mol⁻¹ChemAxon
Polarizability126.6 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, Positivesplash10-0a4i-0000000009-e2e1225492360db55dc7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-e2e1225492360db55dc7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-0000049003-0290dc201e852039b7a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1021012029-6e13f9c032afe0932b95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ba-4492001143-0d49cfd154526b1c4a88View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-1946100020-eff327cb527b8920887bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-01f83e85c307051601b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-01f83e85c307051601b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000000009-01f83e85c307051601b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0043114209-afcd1a68a8d7f8b5229eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ko-0093101002-147b08d7e5056eae08a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-3079000000-a161a71dcb2557d849edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-e3fe85b1567a10b72bfaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-e3fe85b1567a10b72bfaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-0010049003-5dcba3c3f97eb53e0549View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-116b82a672455d90ff2eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-116b82a672455d90ff2eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f7k-0099090009-3f30ad1a6c1818b16c3eView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0051936
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 Compound131762628
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available