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Obsolete: JSV

Summary
Name:methyl 2-S-beta-D-glucopyranosyl-2-thio-beta-D-glucopyranoside
Synonyms:METHYL 2-THIO-BETA-SOPHOROSIDE
Formula:C13 H24 O10 S
Formal charge:0
Formula weight:372.389 Da
Component type:saccharide

Chemical Identifiers

ProgramVersionName
ACDLabs12.01methyl 2-S-beta-D-glucopyranosyl-2-thio-beta-D-glucopyranoside
OpenEye OEToolkits2.0.7(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2-methoxy-4,5-bis(oxidanyl)oxan-3-yl]sulfanyl-oxane-3,4,5-triol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OC1C(OC(C(C1O)O)CO)SC2C(O)C(O)C(OC2OC)CO
InChIInChI1.03InChI=1S/C13H24O10S/c1-21-12-11(9(19)7(17)4(2-14)22-12)24-13-10(20)8(18)6(16)5(3-15)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10-,11-,12-,13+/m1/s1
InChIKeyInChI1.03WAYOKHSZGNFKSX-VHGSIDFWSA-N
SMILES_CANONICALCACTVS3.385CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
SMILESCACTVS3.385CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1S[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
SMILES_CANONICALOpenEye OEToolkits2.0.7CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
SMILESOpenEye OEToolkits2.0.7COC1C(C(C(C(O1)CO)O)O)SC2C(C(C(C(O2)CO)O)O)O

218853

PDB entries from 2024-04-24

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