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
Formula
Exact Mass
Calculate m/z
452.36543
Status
Active

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

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID
GuidePharm ID

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

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Created at
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Updated at
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