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TSA

Summary
Name:8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID
Formula:C10 H12 O6
Formal charge:0
Formula weight:228.199 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(1R,3S,5S,8R)-8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid
OpenEye OEToolkits1.5.0(1S,3S,5R,6R)-6-hydroxy-4-oxabicyclo[3.3.1]non-7-ene-1,3-dicarboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C1OC2C(O)C=CC(C(=O)O)(C1)C2
SMILES_CANONICALCACTVS3.341O[C@@H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(O)=O)C(O)=O
SMILESCACTVS3.341O[CH]1C=C[C]2(C[CH]1O[CH](C2)C(O)=O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C1[C@@H]2[C@@H](C=C[C@]1(C[C@H](O2)C(=O)O)C(=O)O)O
SMILESOpenEye OEToolkits1.5.0C1C2C(C=CC1(CC(O2)C(=O)O)C(=O)O)O
InChIInChI1.03InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1
InChIKeyInChI1.03KRZHNRULRHECRF-JQCUSGDOSA-N

220113

PDB entries from 2024-05-22

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