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121459-09-4 molecular structure
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N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]hexacosanamide

ChemBase ID: 164005
Molecular Formular: C44H87NO3
Molecular Mass: 678.16648
Monoisotopic Mass: 677.66859565
SMILES and InChIs

SMILES:
C(=C\[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)O)/CCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO
InChI:
InChI=1S/C44H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h37,39,42-43,46-47H,3-36,38,40-41H2,1-2H3,(H,45,48)/b39-37+/t42-,43+/m0/s1
InChIKey:
CJROVRTUSFQVMR-GVOPMEMSSA-N

Cite this record

CBID:164005 http://www.chembase.cn/molecule-164005.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]hexacosanamide
IUPAC Traditional name
C26 cer
Synonyms
N-[(1S,2R,3E)-2-Hydroxy-1-(hydroxymethyl)-3-heptadecenyl]hexacosanamide
[R-[R*,S*-(E)]]-N-[2-Hydroxy-1-(hydroxymethyl)-3-heptadecenyl]hexacosanamide
C26 Ceramide
CAS Number
121459-09-4
PubChem SID
162258140
PubChem CID
5283570

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C263455 external link Add to cart
PubChem 5283570 external link
Data Source Data ID Price
TRC
C263455 external link Add to cart Please log in.
Data Source Data ID
PubChem 5283570 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.619749  H Acceptors
H Donor LogD (pH = 5.5) 15.31104 
LogD (pH = 7.4) 15.311042  Log P 15.311042 
Molar Refractivity 211.7857 cm3 Polarizability 84.04949 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds 40 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C263455 external link
Sphingolipid activator proteins are required for epidermal permeability barrier formation.

REFERENCES

REFERENCES

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  • • Tayama, M., et al.: Biochem. J., 290, 401 (1993)
  • • Holleran, W., et al.: J. Clin. Invest., 93, 1756 (1993)
  • • Wilkening, G., et al.: J. Biol. Chem., 273, 30271 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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