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200399-47-9 molecular structure
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(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-(sulfonatooxy)butyl]-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium

ChemBase ID: 177675
Molecular Formular: C9H18O9S2
Molecular Mass: 334.36382
Monoisotopic Mass: 334.03922416
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@H]([S@@+](C1)C[C@H]([C@H](CO)OS(=O)(=O)[O-])O)CO)O)O
Canonical SMILES:
OC[C@@H]([C@@H](C[S@@+]1C[C@H]([C@@H]([C@H]1CO)O)O)O)OS(=O)(=O)[O-]
InChI:
InChI=1S/C9H18O9S2/c10-1-7(18-20(15,16)17)5(12)3-19-4-6(13)9(14)8(19)2-11/h5-14H,1-4H2/t5-,6-,7+,8-,9+,19-/m1/s1
InChIKey:
SOWRVDSZMRPKRG-YRPOCYRVSA-N

Cite this record

CBID:177675 http://www.chembase.cn/molecule-177675.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-(sulfonatooxy)butyl]-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium
IUPAC Traditional name
(1S,2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-(sulfonatooxy)butyl]-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium
Synonyms
1,4-Dideoxy-1,4-[(S)-[(2S,3S)-2,4-dihydroxy-3-(sulfooxy)butyl]episulfoniumylidene]-D-arabinitol Inner Salt
(1S,2R,3S,4S)-1-[(2S,3S)-2,4-Dihydroxy-3-(sulfooxy)butyl]tetrahydro-3,4-dihydroxy-2-(hydroxymethyl)thiophenium Inner Salt
Salacinol
CAS Number
200399-47-9
PubChem SID
164233585
PubChem CID
6451151

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC S085200 external link Add to cart
PubChem 6451151 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 6451151 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.8416387  H Acceptors
H Donor LogD (pH = 5.5) -7.331172 
LogD (pH = 7.4) -7.3311806  Log P -6.6913953 
Molar Refractivity 66.046 cm3 Polarizability 28.738945 Å3
Polar Surface Area 167.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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 - S085200 external link
Salacinol is a α-glucosidase inhibitor discovered from the herb, Salacia reticulata. Salacinol is used as an antidiabetic agent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Matsuda, H. et al.: CHem. Pharmac. Bull., 47, 1725 (1999)
  • • Mohan, S. et al.: Carb. Res., 342, 1551 (1999)
  • • Muraoka, O. et al.: J. Nat. Med., 65, 142 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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