Showing metabocard for TG(24:1(15Z)/14:1(9Z)/24:1(15Z)) (BMDB0105813)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 08:23:51 UTC
Update Date2020-04-22 19:57:27 UTC
BMDB IDBMDB0105813
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:1(15Z)/14:1(9Z)/24:1(15Z))
DescriptionTG(24:1(15Z)/14:1(9Z)/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)/14:1(9Z)/24:1(15Z)) is made up of one 15Z-tetracosenoyl(R1), one 9Z-tetradecenoyl(R2), and one 15Z-tetracosenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Nervonoyl-2-myristoleoyl-3-nervonoyl-glycerolHMDB
TG(62:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
Tracylglycerol(24:1/14:1/24:1)HMDB
TG(24:1/14:1/24:1)HMDB
Tracylglycerol(62:3)HMDB
TAG(62:3)HMDB
1-(15Z-Tetracosanoyl)-2-(9Z-tetradecenoyl)-3-(15Z-tetracosanoyl)-glycerolHMDB
TAG(24:1/14:1/24:1)HMDB
TG(24:1(15Z)/14:1(9Z)/24:1(15Z))Lipid Annotator
Chemical FormulaC65H120O6
Average Molecular Weight997.6447
Monoisotopic Molecular Weight996.908491572
IUPAC Name3-[(15Z)-tetracos-15-enoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl (15Z)-tetracos-15-enoate
Traditional Name3-[(15Z)-tetracos-15-enoyloxy]-2-[(9Z)-tetradec-9-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)CCCCCCC\C=C/CCCC
InChI Identifier
InChI=1S/C65H120O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-38-40-43-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-42-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-44-41-39-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h15,18,24-27,62H,4-14,16-17,19-23,28-61H2,1-3H3/b18-15-,26-24-,27-25-
InChI KeyUSBAVHCVBJLKTR-JEDOZFSMSA-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
logP24.06ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count61ChemAxon
Refractivity309.05 m³·mol⁻¹ChemAxon
Polarizability134.64 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, Positivesplash10-03di-9000000000-559f7a0447bd80459e2dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-559f7a0447bd80459e2dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00f1-1000009906-68033d514db227ddc015View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-6a9057ca849e5533394dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-6a9057ca849e5533394dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-6a9057ca849e5533394dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00mk-0046006309-2f21c4c5b6dae9f05d40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-0093402000-1a7e19f688b907f825c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ldi-3079300100-8cabcd9ddfa97cf2bde2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-6621104439-9a9e8a1df74cfde087a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avi-9422012253-061c1372374501f66b47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-5798412400-a1ea8f37cdea70671f03View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-a62ea8ebe631dd5d7cbfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-a62ea8ebe631dd5d7cbfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00f1-1011009906-ad09e96bd4325b983540View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000000-8a039aef94d54442a310View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-8a039aef94d54442a310View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uw0-9009009900-c2a55fc2041caccde539View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0052029
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 Compound131762721
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available