ContaminantDB: VITAMIN K

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:30:49 UTC

Update Date

2016-11-09 01:13:41 UTC

Accession Number

CHEM007837

Identification

Common Name

VITAMIN K

Class

Small Molecule

Description

Phylloquinone, also known as mephyton or vitamin K1, belongs to the class of organic compounds known as vitamin k compounds. These are quinone lipids containing a methylated naphthoquinone ring structure, and vary in the aliphatic side chain attached at the 3-position. Phylloquinone exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. Phylloquinone exists in all living species, ranging from bacteria to humans.

Contaminant Sources

EAFUS Chemicals
IARC Carcinogens Group 3

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Phytonadione	Kegg
2-Methyl-3-phytyl-1,4-naphthoquinone	Kegg
Phytomenadione	Kegg
Mephyton	Kegg
2',3'-trans-Vitamin K1	HMDB
2-Methyl-3-phythyl-1,4-naphthochinon	HMDB
2-Methyl-3-phytyl-1,4-naphthochinon	HMDB
2-Methyl-3-phytyl-1,4-napthoquinone	HMDB
2-Methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione	HMDB
3-Phytylmenadione	HMDB
a-Phylloquinone	HMDB
alpha-Phylloquinone	HMDB
Antihemorrhagic vitamin	HMDB
Aqua mephyton	HMDB
Aqua-mephytin	HMDB
Aquamephyton	HMDB, MeSH
Combinal K1	HMDB
Fitomenadiona	HMDB
Fitomenadione	HMDB
K-Ject	HMDB
Kativ N	HMDB
Kephton	HMDB
Kinadion	HMDB
Konakion	HMDB, MeSH
mono-Kay	HMDB
Monodion	HMDB
Phyllochinon	HMDB
Phyllochinonum	HMDB
Phylloquinone	HMDB
Phythyl-menadion	HMDB
Phytomenadionum	HMDB
Phytonadionum	HMDB
Phytylmenadione	HMDB
Synthex P	HMDB
trans-Phylloquinone	HMDB
Vitamin K 1	MeSH, HMDB
Phyllohydroquinone	MeSH, HMDB
Vitamin K1	KEGG
Vitamin K	MeSH, HMDB

Chemical Formula

C₃₁H₄₆O₂

Average Molecular Mass

450.696 g/mol

Monoisotopic Mass

450.350 g/mol

CAS Registry Number

12001-79-5

IUPAC Name

2-methyl-3-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione

Traditional Name

vitamin k1

SMILES

CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC1=C(C)C(=O)C2=CC=CC=C2C1=O

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+

InChI Key

MBWXNTAXLNYFJB-LKUDQCMESA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as vitamin k compounds. These are quinone lipids containing a methylated naphthoquinone ring structure, and vary in the aliphatic side chain attached at the 3-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Vitamin K compounds

Alternative Parents

Substituents

Diterpenoid
Naphthoquinone
Naphthalene
Aryl ketone
Quinone
Benzenoid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

vitamin K (C02059 )
Fat-soluble vitamins (C02059 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	5.9e-05 g/L	ALOGPS
logP	8.48	ALOGPS
logP	9.7	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	142.96 m³·mol⁻¹	ChemAxon
Polarizability	56.8 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-6895400000-254b168b019b1fc92c97	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0121900000-22d50aa41f7e3fa9b9da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0apr-1679100000-60b28d715716b428496d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-6592000000-1898f88b8876c5be2ea3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000900000-20c987b9d7c887aaedea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0101900000-ad51a9cf10696cc2c1cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0089-2924500000-7863f3ba8e25eb26d7e0	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0ug0-9860500000-a5cd1646f1fc838bc7d7	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum