Structure Database (LMSD)

O O
Common Name
phylloquinone
Systematic Name
2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione
Synonyms
  • 2-Methyl-3-phytyl-1,4-naphthoquinone
  • PHYLLOQUINONE
  • Phylloquinone
  • Phytonadione
  • Vitamin K1
LM ID
LMPR02030028
Formula
C31H46O2
Exact Mass
Calculate m/z
450.34978
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)
MBWXNTAXLNYFJB-NKFFZRIASA-N
InChi (Click to copy)
InChI=1S/C31H46O2/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/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
SMILES (Click to copy)
C12C=CC=CC=1C(C(=C(C)C2=O)C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=O

References

Other Databases

Wikipedia
phylloquinone
KEGG ID
C02059
HMDB ID
HMDB0004198
CHEBI ID
18067
PubChem CID
5284607
SwissLipids ID
SLM:000390033
Cayman ID
21051
PDB ID
PQN

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 2
Aromatic Rings 1
Rotatable Bonds 14
Van der Waals Molecular Volume 508.34
Topological Polar Surface Area 34.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 9.16
Molar Refractivity 140.90

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Updated at
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