Structure Database (LMSD)
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
3D model of phylloquinone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
Other Databases
Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID
Cayman ID
PDB ID
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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