Identification

PhytoHub ID
PHUB001911
Name
Phylloquinone
Systematic Name
Not Available
Synonyms
  • Phyllohydroquinone
  • Phytomenadione
  • Phytonadione
  • Vitamin K1
CAS Number
84-80-0
Average Mass
450.707
Monoisotopic Mass
450.349780721
Chemical Formula
C31H46O2
IUPAC Name
2-methyl-3-(3,7,11,15-tetramethylhexadec-2-en-1-yl)-1,4-dihydronaphthalene-1,4-dione
InChI Key
MBWXNTAXLNYFJB-UHFFFAOYNA-N
InChI Identifier
InChI=1/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
SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=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
142.95680000000004
Polarizability
57.17170192843599
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-7.22434341203462
pKa (strongest acidic)
Not Available
Number of Rings
2
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Terpenoids
Class
Diterpenoids
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
BroccoliVegetables, Cabbages PublicationsShow
Canola oilFats and oils PublicationsShow
CarrotVegetables, Root vegetables PublicationsShow
Celery leavesHerbs and Spices PublicationsShow
Common cabbageVegetables, Cabbages PublicationsShow
CucumberVegetables, Gourds PublicationsShow
Globe artichokeVegetables, Other vegetables PublicationsShow
Green teaTeas and herbal teas PublicationsShow
LettuceVegetables, Leaf vegetables PublicationsShow
Olive oilFats and oils PublicationsShow
OnionVegetables, Onion-family PublicationsShow
PepperHerbs and Spices PublicationsShow
PotatoVegetables, Tubers PublicationsShow
RadishVegetables, Root vegetables PublicationsShow
soybean oilFats and oils PublicationsShow
SpinachVegetables, Leaf vegetables PublicationsShow
Sweet potatoVegetables, Tubers PublicationsShow
TomatoVegetables, Fruit vegetables PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Phylloquinone 2-methyl-3-(5'-carboxy-3'-methyl-2'-pentenyl)-1,4-naphthoquinonehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC4H1058.078250322 Publications
Phylloquinone 2-methyl-3-(3'-3'-carboxymethylpropyl)-1,4-naphthoquinonehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC16H16O4272.104858995 Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

Back