Structure Database (LMSD)

OH OH
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
C31H48O2
Exact Mass
Calculate m/z
452.36543
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Quinones and hydroquinones [PR02]
Vitamin K [PR0203]

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
C03313
HMDB ID
HMDB0060502
CHEBI ID
28433
PubChem CID
5280585
GuidePharm ID
5286

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
-