Synonyms: menaquinone-2
Compound class:
Metabolite
Comment: Vitamin K2 (menaquinone) is characterised by a varying number of isoprenoid residues in the side chain. The structure shown here is an example with 2 isoprenoid groups (menaquinone-2).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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2
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Hydrogen bond donors
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0
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Rotatable bonds
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5
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Topological polar surface area
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34.14
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Molecular weight
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308.18
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XLogP
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5.07
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No. Lipinski's rules broken
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1
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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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CC(=CCC1=C(C)C(=O)c2c(C1=O)cccc2)CCC=C(C)C
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Isomeric SMILES
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C/C(=C\CC1=C(C)C(=O)c2c(C1=O)cccc2)/CCC=C(C)C
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InChI
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InChI=1S/C21H24O2/c1-14(2)8-7-9-15(3)12-13-17-16(4)20(22)18-10-5-6-11-19(18)21(17)23/h5-6,8,10-12H,7,9,13H2,1-4H3/b15-12+
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InChI Key
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PTWSIIUEOFZCHW-NTCAYCPXSA-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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