Structure Database (LMSD)

Common Name
phyllohydroquinone
Systematic Name
2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-diol
Synonyms
  • Phytonadiol
  • Vitamin K hydroquinone
  • vitamin K1 hydroquinone
LM ID
LMPR02030030
Status
Active
Exact Mass
Calculate m/z
452.36543
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
BUFJIHPUGZHTHL-NKFFZRIASA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C1(C(O)=C2C=CC=CC2=C(O)C=1C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 2
Aromatic Rings 2
Rotatable Bonds 14
Van der Waals Molecular Volume 500.08
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 9.49
Molar Refractivity 144.19

Admin

Created at
-
Updated at
-