vitamin K hydroquinone   Click here for help

GtoPdb Ligand ID: 5286

Synonyms: phyllohydroquinone
Comment: Vitamin K hydroquinone is the product of reduction of vitamin K by vitamin K epoxide reductase
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 0
Hydrogen bond donors 2
Rotatable bonds 14
Topological polar surface area 40.46
Molecular weight 452.37
XLogP 12.62
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CC(CCCC(CCCC(C)C)C)CCCC(=CCc1c(C)c(O)c2c(c1O)cccc2)C
Isomeric SMILES C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/Cc1c(C)c(O)c2c(c1O)cccc2)/C
InChI InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
InChI Key BUFJIHPUGZHTHL-NKFFZRIASA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-diol
Synonyms Click here for help
phyllohydroquinone
Database Links Click here for help
CAS Registry No. 572-96-3
ChEBI CHEBI:28433
GtoPdb PubChem SID 178101969
PubChem CID 5280585
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Wikipedia Vitamin_K