Identification

PhytoHub ID
PHUB001911
Name
Phylloquinone
Synonyms
  • Phytomenadione
  • Phytonadione
  • Vitamin K1
CAS Number
84-80-0
Average Mass
450.6957
Monoisotopic Mass
450.349780716
Chemical Formula
C31H46O2
IUPAC Name
vitamin K
InChI Key
MBWXNTAXLNYFJB-NKFFZRIASA-N
InChI Identifier
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
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O
Structure

Calculated Properties

Solubility (ALOGPS)
5.92e-05 g/l
LogS (ALOGPS)
-6.88
LogP (ALOGPS)
8.48
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
14
Polar Surface Area
34.14
Refractivity
142.9568
Polarizability
55.916546009747535
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-7.224343412034619
pKa (strongest acidic)
Not Available
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Taxonomy

Family
Terpenoids
Class
Diterpenoids
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
BroccoliVegetables, Cabbages PublicationsShow
Canola oilFats and oils PublicationsShow
Common cabbageVegetables, Cabbages PublicationsShow
LettuceVegetables, Leaf vegetables PublicationsShow
Olive oilFats and oils PublicationsShow
soybean oilFats and oils PublicationsShow
SpinachVegetables, Leaf vegetables PublicationsShow

Metabolism

No metabolism information available

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