CB6

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Summary

Name:(1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid
Formula:C17 H18 O6 S
Formal charge:0
Molecular weight:350.386 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid
OpenEye OEToolkits1.6.1(1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C3(O)C=C(OCc2sc1ccc(cc1c2)C)C(O)C(O)C3
SMILES_CANONICALCACTVS3.352Cc1ccc2sc(COC3=C[C@](O)(C[C@@H](O)[C@@H]3O)C(O)=O)cc2c1
SMILESCACTVS3.352Cc1ccc2sc(COC3=C[C](O)(C[CH](O)[CH]3O)C(O)=O)cc2c1
SMILES_CANONICALOpenEye OEToolkits1.6.1Cc1ccc2c(c1)cc(s2)COC3=C[C@](C[C@H]([C@@H]3O)O)(C(=O)O)O
SMILESOpenEye OEToolkits1.6.1Cc1ccc2c(c1)cc(s2)COC3=CC(CC(C3O)O)(C(=O)O)O
InChIInChI1.03InChI=1S/C17H18O6S/c1-9-2-3-14-10(4-9)5-11(24-14)8-23-13-7-17(22,16(20)21)6-12(18)15(13)19/h2-5,7,12,15,18-19,22H,6,8H2,1H3,(H,20,21)/t12-,15+,17-/m1/s1
InChIKeyInChI1.03BNUWPGVZRDEWEX-ISTRZQFTSA-N
167518
PDB entries from 2020-08-12