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Identification
YMDB IDYMDB16301
NameN-hexacosanoyl-C20-4-hydroxysphinganine
SpeciesNot Available
StrainBrewer's yeast
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
CAS numberNot Available
WeightAverage: 724.253
Monoisotopic: 723.710460479
InChI KeyXXCJZFVZHPNILU-UHFFFAOYSA-N
InChIInChI=1S/C46H93NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-45(50)47-43(42-48)46(51)44(49)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h43-44,46,48-49,51H,3-42H2,1-2H3,(H,47,50)
IUPAC NameN-(1,3,4-trihydroxyicosan-2-yl)hexacosanamide
Traditional IUPAC NameN-(1,3,4-trihydroxyicosan-2-yl)hexacosanamide
Chemical FormulaC46H93NO4
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCC
Chemical Taxonomy
Physical Properties
StateNot Available
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility3.5e-05 g/LALOGPS
logP10.13ALOGPS
logP15.33ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)13.26ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area89.79 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity221.39 m³·mol⁻¹ChemAxon
Polarizability100.35 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic PropertiesNot Available
SMPDB Pathways
Biosynthesis of unsaturated fatty acidsPW002403 ThumbThumb?image type=greyscaleThumb?image type=simple
KEGG Pathways
Biosynthesis of unsaturated fatty acidsec01040 Map01040
SMPDB Reactions
Phytosphingosine + hexacosanoyl-CoAhydron + Coenzyme A + N-hexacosanoyl-C20-4-hydroxysphinganine
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
References
References:Not Available
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDNot Available
Pubchem Compound IDNot Available
Kegg IDNot Available
ChemSpider IDNot Available
FOODB IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available