Synonyms: glucuronate
Compound class:
Metabolite
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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7
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Hydrogen bond donors
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5
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Rotatable bonds
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5
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Topological polar surface area
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135.29
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Molecular weight
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194.04
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XLogP
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-3.17
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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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O=CC(C(C(C(C(=O)O)O)O)O)O
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Isomeric SMILES
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O=C[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O
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InChI
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InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1
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InChI Key
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IAJILQKETJEXLJ-QTBDOELSSA-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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