Sulfatide

Identification

Name
Sulfatide
Accession Number
DB04780
Type
Small Molecule
Groups
Experimental
Description

Any of a class of cerebroside sulfuric esters, they are found largely in the medullated nerve fibers and may accumulate in metachromatic leukodystrophy.

Structure
Thumb
Synonyms
  • SULFOGALACTOCERAMIDE
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 908.317
Monoisotopic: 907.641848135
Chemical Formula
C48H93NO12S
InChI Key
QTTLKKFUOJQIRB-JOLIRYOJSA-N
InChI
InChI=1S/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h34,36,40-46,48,50-54H,3-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/b36-34+/t40-,41+,42+,43+,44-,45+,46-,48+/m0/s1
IUPAC Name
[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(2S,3R,4E)-3-hydroxy-2-[(2R)-2-hydroxytetracosanamido]octadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid
SMILES
CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5459389
PubChem Substance
46506937
ChemSpider
4573177
ChEBI
76069
HET
SFT
Wikipedia
Sulfatide
PDB Entries
2bhi

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000599 mg/mLALOGPS
logP5.57ALOGPS
logP10.09ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)-1.8ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area212.31 Å2ChemAxon
Rotatable Bond Count43ChemAxon
Refractivity246.48 m3·mol-1ChemAxon
Polarizability112.8 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5051
Blood Brain Barrier-0.5422
Caco-2 permeable-0.6582
P-glycoprotein substrateSubstrate0.5682
P-glycoprotein inhibitor IInhibitor0.5105
P-glycoprotein inhibitor IINon-inhibitor0.9566
Renal organic cation transporterNon-inhibitor0.9423
CYP450 2C9 substrateNon-substrate0.8338
CYP450 2D6 substrateNon-substrate0.8043
CYP450 3A4 substrateSubstrate0.5421
CYP450 1A2 substrateNon-inhibitor0.7937
CYP450 2C9 inhibitorNon-inhibitor0.7941
CYP450 2D6 inhibitorNon-inhibitor0.8777
CYP450 2C19 inhibitorNon-inhibitor0.7427
CYP450 3A4 inhibitorNon-inhibitor0.8275
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9389
Ames testNon AMES toxic0.6546
CarcinogenicityNon-carcinogens0.7757
BiodegradationNot ready biodegradable0.6675
Rat acute toxicity2.4728 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8968
hERG inhibition (predictor II)Non-inhibitor0.715
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as sulfatides. These are an hydrogen sulfate esters of glycosphingolipids.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Sphingolipids
Sub Class
Glycosphingolipids
Direct Parent
Sulfatides
Alternative Parents
Glycosyl-N-acylsphingosines / Fatty acyl glycosides of mono- and disaccharides / Alkyl glycosides / Hexoses / O-glycosyl compounds / N-acyl amines / Alkyl sulfates / Sulfuric acid monoesters / Oxanes / Secondary alcohols
show 9 more
Substituents
Sulfoglycosphingolipid / Glycosyl-n-acylsphingosine / Fatty acyl glycoside / Fatty acyl glycoside of mono- or disaccharide / Alkyl glycoside / Hexose monosaccharide / Glycosyl compound / O-glycosyl compound / Fatty amide / Monosaccharide
show 26 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
N-acyl-beta-D-galactosylsphingosine, galactosylceramide sulfate (CHEBI:76069)

Drug created on September 11, 2007 11:49 / Updated on November 02, 2018 06:05