| PDB CCD ID: | XH2 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C9 H14 O6 |
| InChI: | InChI=1S/C9H14O6/c10-2-1-5-3-9(15,8(13)14)4-6(11)7(5)12/h3,6-7,10-12,15H,1-2,4H2,(H,13,14)/t6-,7-,9+/m1/s1 |
| InChIKey: | HVNZLWXJZRWNGG-BHNWBGBOSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.6 | C1C(C(C(=CC1(C(=O)O)O)CCO)O)O | | CACTVS 3.385 | OCCC1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O | | OpenEye OEToolkits 1.7.6 | C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)CCO)O)O | | ACDLabs 12.01 | O=C(O)C1(O)C=C(CCO)C(O)C(O)C1 | | CACTVS 3.385 | OCCC1=C[C](O)(C[CH](O)[CH]1O)C(O)=O |
|
| Name: | (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid |
| ChEMBL: | CHEMBL3233397 |
| ZINC: | ZINC000098209609 |
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