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C22 Galactosylceramide-d4

CAT: 0804-HY-165677S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-165677S-01Size:1 mg
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Description
C22 Galactosylceramide-d4 is deuterium labeled C22 Galactosylceramide. C22 Galactosylceramide is a sphingolipid present in the central nervous system, exhibiting elevated levels in the spinal cord of mice on a methionine-restricted diet, while not affecting the brain or liver; furthermore, it has been identified in the postmortem hippocampus of Alzheimer's disease patients[1].
CAS Number
2750534-73-5
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Neurological Disease
Smiles
O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCC([2H])(C([2H])(CCCCCCCCC)[2H])[2H])=O)CO)O
Molecular Formula
C46H85D4NO8
Molecular Weight
788.23
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

C22 Galactosylceramide-d4 (d18:1/22:0-d4)
CAS Number2750534-73-5
PubChem CID163335316
IUPAC Name12,12,13,13-tetradeuterio-N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]docosanamide
Molecular FormulaC46H89NO8
Molecular Weight788.2
XLogP14.5
Topological Polar Surface Area149
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count39
Heavy Atom Count55
Formal Charge0
Complexity875
SMILES
[2H]C([2H])(CCCCCCCCC)C([2H])([2H])CCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C46H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,39-41,43-46,48-49,51-53H,3-32,34,36-38H2,1-2H3,(H,47,50)/b35-33+/t39-,40+,41+,43-,44-,45+,46+/m0/s1/i18D2,19D2
InChIKey
YIGARKIIFOHVPF-SJFFJLNVSA-N
Chemical Structure
2D Structure
2D structure of C22 Galactosylceramide-d4 (d18:1/22:0-d4)
CAS: 2750534-73-5
CID: 163335316
Formula: C46H89NO8
MW: 788.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight788.2
XLogP314.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count39
Exact Mass787.68392578
Monoisotopic Mass787.68392578
Topological Polar Surface Area149 Ų
Heavy Atom Count55
Formal Charge0
Complexity875
Isotope Atom Count4
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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