Phylloquinone oxide
Basic information
- CAS
25486-55-9- Standard SMILES
C/C(=C\CC12OC1(C)C(=O)c1ccccc1C2=O)CCCC(C)CCCC(C)CCCC(C)C- InChIKey
KUTXFBIHPWIDJQ-LKUDQCMESA-N- Molecular formula
- C31H46O3
- Average molar mass
- 466.7 g/mol
- Monoisotopic mass
- 466.34469533
Names & identifiers
- Preferred name
- Phylloquinone oxide
- IUPAC
- 7a-methyl-1a-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione
- English name
- (2,3-epoxyphytyl)menaquinone
- Molecular formula
- C31H46O3
- Molecular weight
- 466.7
Names & synonyms
Vitamin K1 2,3-epoxidePhylloquinone oxide(2,3-Epoxyphytyl)menaquinone25486-55-9Vitamin K1 oxideVitamin K1 epoxidePhylloquinone epoxidePhylloquinone 2,3-epoxidetrans-Epoxyphytomenadione7a-methyl-1a-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dioneVitamin K1 Impurity 126Phylloquinone-2,3-epoxide
Show more names
PHYTONADIONE EPOXIDE2,3-EpoxyphylloquinoneC058492,3-EpoxideVitaMin K Epox2,3-epoxyphytylVitamin K Epoxide
2,3-Epoxide Vitamin K1 (Mixture of Diastereomers)Vitamin K1 2,3-Epoxide (Mixture of Diastereomers)C31H46O3Vitamin K1, epoxide1a-Methyl-7a-[(2Z)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene-2,7-dioneCHEMBL299632SCHEMBL1228274SCHEMBL29469941
Database identifiers
- CAS
25486-55-9- PubChem CID
- 5280845
- DTXSID
DTXSID80904572- ChEMBL
CHEMBL299632- EC Number
- 247-022-9
- Nikkaji
- J16.897A、J972.205J
Properties
Computed structural properties
- XLogP
- 10.1
- Topological polar surface area
- 46.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 14
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 737
Physicochemical properties
- storage temp.
- -20 °C · -20°C
- solubility
- Chloroform (Sparingly), Ethyl Acetate (Slightly)
- Boiling point
- 561.1 · 561.1±50.0 °C(Predicted)
- Density
- 1.019 · 1.019±0.06 g/cm3(Predicted)
- form
- Oil
- color
- Colourless to Pale Yellow
- Cosmetics Ingredients Functions
- SKIN PROTECTINGASTRINGENT
- InChI
- InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3
- InChIKey
- KUTXFBIHPWIDJQ-UHFFFAOYSA-N
- SMILES
- O1C2(CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)C3=C(C(=O)C12C)C=CC=C3
- FDA UNII
- 3 W0KB88K · QK3W0KB88K
- UNSPSC Code
- 12352205 · 12352205
- NACRES
- 28 · NA.28
- WGK Germany
- 3 · WGK 3
- Storage Class
- 10 · 10 - Combustible liquids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS ClassificationNot Classified
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- WGK 3
- Storage Class
- 10 - Combustible liquids
Chemistry & industry
Applications
DescriptionVitamin K is a dietary nutrient essential for the normal biosynthesis of factors that are required for blood clotting. It has also been shown to inhibit cell growth. Vitamin K1 2,3-epoxide is the inactive metabolite of vitamin K1. During clotting, vitamin K1 is converted to this epoxide form and then rapidly reduced back to the vitamin by a microsomal epoxide reductase. This is referred to as the vitamin K epoxide cycle. Certain anticoagulants target clotting factor synthesis by inhibiting the recycling of vitamin K1 from the inactive epoxide.
UsesA metabolite of Vitamin K1 (V676080).
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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