Showing metabocard for TG(24:0/O-18:0/24:1(15Z)) (BMDB0101892)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 02:51:33 UTC
Update Date2020-04-22 19:32:36 UTC
BMDB IDBMDB0101892
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:0/O-18:0/24:1(15Z))
DescriptionTG(24:0/O-18:0/24:1(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(24:0/O-18:0/24:1(15Z)) is made up of one tetracosanoyl(R1), one octadecyl(R2), and one 15Z-tetracosenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Lignoceroyl-2-stearyl-3-nervonoyl-glycerolHMDB
1-Tetracosanoyl-2-octadecanyl-3-(15Z-tetracosanoyl)-glycerolHMDB
TAG(24:0/18:0/24:1)HMDB
TAG(66:1)HMDB
TG(24:0/18:0/24:1)HMDB
TG(66:1)HMDB
Tracylglycerol(24:0/18:0/24:1)HMDB
Tracylglycerol(66:1)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(24:0/o-18:0/24:1(15Z))Lipid Annotator
(2S)-2-(Octadecyloxy)-3-(tetracosanoyloxy)propyl (15Z)-tetracos-15-enoic acidGenerator
Chemical FormulaC69H134O5
Average Molecular Weight1043.826
Monoisotopic Molecular Weight1043.023127415
IUPAC Name(2S)-2-(octadecyloxy)-3-(tetracosanoyloxy)propyl (15Z)-tetracos-15-enoate
Traditional Name(2S)-2-(octadecyloxy)-3-(tetracosanoyloxy)propyl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C69H134O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-44-47-50-53-56-59-62-68(70)73-65-67(72-64-61-58-55-52-49-46-43-30-27-24-21-18-15-12-9-6-3)66-74-69(71)63-60-57-54-51-48-45-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h25,28,67H,4-24,26-27,29-66H2,1-3H3/b28-25-/t67-/m1/s1
InChI KeyOJCDFARQYVDWBA-QJGHWQPCSA-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
logP10.74ALOGPS
logP26.95ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count67ChemAxon
Refractivity325.47 m³·mol⁻¹ChemAxon
Polarizability146.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f96-8019005311-14ed3d2de27c2fa3869cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ufr-0029102123-b4e0feb7b29423cc0c7cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-0029001345-3d12d0a3193c1f9dd4adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014m-3009001100-be5a4260add32cfb02bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-0009000000-fa7131a9d262869731ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1019200000-7f6a2c9f7b9fed16c137View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kf-6009107200-eb97abe7618b1eef2cabView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0097506000-daf1de178f83128d6163View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0009000000-78bf95b6af45758229f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-9003104100-e6278c8eee3d4be92b7dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0adi-9114202120-0368d2e3c970438c7712View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-4229700230-8ec31b5f9474591f745bView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0047709
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 Compound131758551
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available