Phylloquinone
precursor
Showing entry for Phylloquinone
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-UHFFFAOYSA-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
- SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O
- Structure
Structure for Phylloquinone
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
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Diterpenoids
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Broccoli | Vegetables, Cabbages | Publications | Show | |
| Canola oil | Fats and oils | Publications | Show | |
| Carrot | Vegetables, Root vegetables | Publications | Show | |
| Celery leaves | Herbs and Spices | Publications | Show | |
| Common cabbage | Vegetables, Cabbages | Publications | Show | |
| Cucumber | Vegetables, Gourds | Publications | Show | |
| Globe artichoke | Vegetables, Other vegetables | Publications | Show | |
| Green tea | Teas and herbal teas | Publications | Show | |
| Lettuce | Vegetables, Leaf vegetables | Publications | Show | |
| Olive oil | Fats and oils | Publications | Show | |
| Onion | Vegetables, Onion-family | Publications | Show | |
| Pepper | Herbs and Spices | Publications | Show | |
| Potato | Vegetables, Tubers | Publications | Show | |
| Radish | Vegetables, Root vegetables | Publications | Show | |
| soybean oil | Fats and oils | Publications | Show | |
| Spinach | Vegetables, Leaf vegetables | Publications | Show | |
| Sweet potato | Vegetables, Tubers | Publications | Show | |
| Tomato | Vegetables, Fruit vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Phylloquinone | Phylloquinone | human | plasma | unchanged | 5h-8h | <20 nmol/L | No data | C31H46O2 | 450.349780721 | Detailed Intervention Studies | Publications | ||
| Phylloquinone | 2-methyl-3-(5'-carboxy-3'-methyl-2'-pentenyl)-1,4-naphthoquinone | human | urine | host metabolism | Not Available | Not Available | Not Available | C18H18O4 | 298.12050906 | Detailed Intervention Studies | Publications | ||
| Phylloquinone | 2-methyl-3-(3'-3'-carboxymethylpropyl)-1,4-naphthoquinone | human | urine | host metabolism | Not Available | Not Available | 50-70% | C16H16O4 | 272.104858995 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|