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Obsolete: 3CK

Summary
Name:beta-D-tagatofuranosyl alpha-D-glucopyranoside
Formula:C12 H22 O11
Formal charge:0
Formula weight:342.296 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01beta-D-tagatofuranosyl alpha-D-glucopyranoside
OpenEye OEToolkits1.7.6(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O1C(CO)C(O)C(O)C(O)C1OC2(OC(C(O)C2O)CO)CO
InChIInChI1.03InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7+,8+,9-,10+,11-,12+/m1/s1
InChIKeyInChI1.03CZMRCDWAGMRECN-CXWAYFSPSA-N
SMILES_CANONICALCACTVS3.385OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SMILESCACTVS3.385OC[CH]1O[CH](O[C]2(CO)O[CH](CO)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits1.7.6C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@H]([C@H](O2)CO)O)O)CO)O)O)O)O
SMILESOpenEye OEToolkits1.7.6C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O

222624

数据于2024-07-17公开中

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