Synonyms: vitamin C
Compound class:
Metabolite
Comment: Used as a nutritional supplement to treat vitamin C deficiency (scurvy) and to help promote wound and bone healing.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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6
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Hydrogen bond donors
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4
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Rotatable bonds
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2
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Topological polar surface area
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107.22
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Molecular weight
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176.03
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XLogP
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-0.18
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No. Lipinski's rules broken
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0
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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OCC(C1OC(=O)C(=C1O)O)O
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Isomeric SMILES
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OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O
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InChI
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InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
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InChI Key
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CIWBSHSKHKDKBQ-JLAZNSOCSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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