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9C4

Summary
Name:(2S)-2-HYDROXY-3-EPIQUINIC ACID
Formula:C7 H12 O7
Formal charge:0
Formula weight:208.166 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1R,2S,3R,4S,5R)-1,2,3,4,5-pentahydroxycyclohexanecarboxylic acid
OpenEye OEToolkits1.7.6(1R,2S,4S,5R)-1,2,3,4,5-pentakis(oxidanyl)cyclohexane-1-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C1(O)CC(O)C(O)C(O)C1O
InChIInChI1.03InChI=1S/C7H12O7/c8-2-1-7(14,6(12)13)5(11)4(10)3(2)9/h2-5,8-11,14H,1H2,(H,12,13)/t2-,3+,4-,5+,7-/m1/s1
InChIKeyInChI1.03OLBQNCISLUABGO-LNHNIDQWSA-N
SMILES_CANONICALCACTVS3.385O[C@@H]1C[C@@](O)([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
SMILESCACTVS3.385O[CH]1C[C](O)([CH](O)[CH](O)[CH]1O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.6C1[C@H]([C@@H](C([C@@H]([C@]1(C(=O)O)O)O)O)O)O
SMILESOpenEye OEToolkits1.7.6C1C(C(C(C(C1(C(=O)O)O)O)O)O)O

227111

数据于2024-11-06公开中

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