| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-10-03 18:40:40 UTC |
|---|
| Update Date | 2020-06-04 19:48:21 UTC |
|---|
| BMDB ID | BMDB0015157 |
|---|
| Secondary Accession Numbers | |
|---|
| Metabolite Identification |
|---|
| Common Name | Phytonadione |
|---|
| Description | Vitamin K1, also known as 3-phytylmenadione or phyllochinon, 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. Thus, vitamin K1 is considered to be a quinone lipid molecule. Vitamin K1 is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Vitamin K1 is a potentially toxic compound. |
|---|
| Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione | ChEBI | | 2-Methyl-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone | ChEBI | | 2-Methyl-3-phytyl-1,4-naphthochinon | ChEBI | | 2-Methyl-3-phytyl-1,4-naphthoquinone | ChEBI | | 3-Phytylmenadione | ChEBI | | alpha-Phylloquinone | ChEBI | | Fitomenadiona | ChEBI | | Phyllochinon | ChEBI | | Phyllochinonum | ChEBI | | Phytomenadione | ChEBI | | Phytomenadionum | ChEBI | | Phytonadione | ChEBI | | Phytonadionum | ChEBI | | Phytylmenadione | ChEBI | | trans-Phylloquinone | ChEBI | | a-Phylloquinone | Generator | | Α-phylloquinone | Generator | | Vitamin K hydroquinone (phylloquinone) | HMDB | | Phyllohydroquinone | HMDB | | Phylloquinone | HMDB | | Aquamephyton | HMDB | | Konakion | HMDB | | Vitamin K 1 | HMDB | | 2',3'-trans-Vitamin K1 | HMDB | | 2’,3’-trans-vitamin K1 | HMDB | | Vitamin K1 | ChEBI |
|
|---|
| Chemical Formula | C31H46O2 |
|---|
| Average Molecular Weight | 450.6957 |
|---|
| Monoisotopic Molecular Weight | 450.349780716 |
|---|
| IUPAC Name | 2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione |
|---|
| Traditional Name | vitamin K |
|---|
| CAS Registry Number | 84-80-0 |
|---|
| SMILES | CC(C)CCC[C@@H](C)CCC[C@@H](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+/t23-,24-/m1/s1 |
|---|
| InChI Key | MBWXNTAXLNYFJB-NKFFZRIASA-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 | |
|---|
| Ontology |
|---|
| Status | Expected but not Quantified |
|---|
| Origin | |
|---|
| Biofunction | Not Available |
|---|
| Application | Not Available |
|---|
| Cellular locations | - Cell membrane
- Cytoplasm
- Membrane
|
|---|
| Physical Properties |
|---|
| State | Liquid |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | -20 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | 5.92e-05 g/L | Not Available | | LogP | 9.3 | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
