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(Q76311178)
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English
(3S)-3-acetamido-3-(2-acetyloxybenzoyl)sulfanylpropanoic acid
chemical compound
(S)-salmisteine
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Statements
instance of
type of chemical entity
0 references
subclass of
chemical compound
0 references
mass
325.3386
dalton
1 reference
based on heuristic
inferred from SMILES
stereoisomer of
salmisteine
0 references
chemical formula
C₁₄H₁₅NO₆S
0 references
canonical SMILES
CC(=O)NC(CSC(=O)C1=CC=CC=C1OC(=O)C)C(=O)O
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isomeric SMILES
CC(=O)N[C@H](CC(=O)O)SC(=O)C1=CC=CC=C1OC(=O)C
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Identifiers
InChI
InChI=1S/C14H15NO6S/c1-8(16)15-12(7-13(18)19)22-14(20)10-5-3-4-6-11(10)21-9(2)17/h3-6,12H,7H2,1-2H3,(H,15,16)(H,18,19)/t12-/m0/s1
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InChIKey
NKETZBQITRSNRF-LBPRGKRZSA-N
0 references
CAS Registry Number
89767-59-9
reason for deprecated rank
applies to other chemical entity
0 references
PubChem CID
5746415
0 references
UniChem compound ID
42516363
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID80237872
1 reference
stated in
Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard
DSSTOX compound identifier
DTXCID30160363
0 references
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