Showing metabocard for TG(24:1(15Z)/16:0/O-18:0) (BMDB0105748)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 08:19:05 UTC
Update Date2020-04-22 19:57:02 UTC
BMDB IDBMDB0105748
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:1(15Z)/16:0/O-18:0)
DescriptionTG(24:1(15Z)/16:0/O-18:0) 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)/16:0/O-18:0) is made up of one 15Z-tetracosenoyl(R1), one hexadecanoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(15Z-Tetracosanoyl)-2-hexadecanoyl-3-octadecanyl-glycerolHMDB
1-Nervonoyl-2-palmitoyl-3-stearyl-glycerolHMDB
TAG(24:1/16:0/18:0)HMDB
TAG(58:1)HMDB
TG(24:1/16:0/18:0)HMDB
TG(58:1)HMDB
Tracylglycerol(24:1/16:0/18:0)HMDB
Tracylglycerol(58:1)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(24:1(15Z)/16:0/o-18:0)Lipid Annotator
(2R)-2-(Hexadecanoyloxy)-3-(octadecyloxy)propyl (15Z)-tetracos-15-enoic acidGenerator
Chemical FormulaC61H118O5
Average Molecular Weight931.61
Monoisotopic Molecular Weight930.8979269
IUPAC Name(2R)-2-(hexadecanoyloxy)-3-(octadecyloxy)propyl (15Z)-tetracos-15-enoate
Traditional Name(2R)-2-(hexadecanoyloxy)-3-(octadecyloxy)propyl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C61H118O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-37-39-42-45-48-51-54-60(62)65-58-59(66-61(63)55-52-49-46-43-40-36-24-21-18-15-12-9-6-3)57-64-56-53-50-47-44-41-38-35-28-26-23-20-17-14-11-8-5-2/h25,27,59H,4-24,26,28-58H2,1-3H3/b27-25-/t59-/m1/s1
InChI KeyRYAKFVUZNLXTQT-FUFLWFNLSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentAlkyldiacylglycerols
Alternative Parents
Substituents
  • Alkyldiacylglycerol
  • Glycerol ether
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • 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
  • 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
logP10.85ALOGPS
logP23.39ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count59ChemAxon
Refractivity288.66 m³·mol⁻¹ChemAxon
Polarizability129.08 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, Positivesplash10-02d1-0098036027-c07868eb31de12dbfa9cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ug1-0097003130-8ab806efcb362b5d40e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udj-0179100570-a89509637cc261f77089View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016s-0049003002-b8c03c724abb327e559cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0039011000-44296a580f3de8c7a99aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-3098000000-842a56db7c7dac8fd752View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0043023009-8d06efac3161fe6db889View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0arr-0098133001-3731e46452ec0d393943View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-1097002000-f9a519e70cb931ba7074View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001r-4162024029-ce9c438571c2745b4294View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05g0-9331002131-c39d5837ec53dc5f2eb7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-8549403210-7882ca624cf8cb74978cView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0051964
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available