2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-3-methyl-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 172641
• Molecular Formular: C61H88O2
• Molecular Mass: 853.35022
• Monoisotopic Mass: 852.67843206
• SMILES: c1ccc2c(c1)C(=O)C(=C(C2=O)C)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C
• Canonical SMILES: C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C
• InChI: InChI=1S/C61H88O2/c1-46(2)24-15-25-47(3)26-16-27-48(4)28-17-29-49(5)30-18-31-50(6)32-19-33-51(7)34-20-35-52(8)36-21-37-53(9)38-22-39-54(10)40-23-41-55(11)44-45-57-56(12)60(62)58-42-13-14-43-59(58)61(57)63/h13-14,24,26,28,30,32,34,36,38,40,42-44H,15-23,25,27,29,31,33,35,37,39,41,45H2,1-12H3/b47-26+,48-28+,49-30+,50-32+,51-34+,52-36+,53-38+,54-40+,55-44+
• InChIKey: OCQQATZYCNAKQB-UQUNHUMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-3-methyl-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-3-methylnaphthalene-1,4-dione
• Synonyms: 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-Decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaen-1-yl]-3-methyl-1,4-naphthalenedione; Menaquinone MK 10; Vitamin K2(50); Vitamin MK 10; Menaquinone 10

Database IDs

• CAS Number: 523-40-0
• PubChem SID: 164228551
• PubChem CID: 9988135

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 18.437992
• LogD (pH = 7.4): 18.437992
• Log P: 18.437992
• Molar Refractivity: 288.3224 cm^3
• Polarizability: 108.66096 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 29
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M218615

Menaquinones are isoprenoid quinones of the naphthalene series and belongs to the K2 Vitamin homologs. Menaquinones were originally discovered as the anti-hemorrhagic factor and now encompasses a variety of physiological processes. Menaquinone 10 was the

REFERENCES

• Li, H., et al.: J. Biotechnol., 123, 60 (2006)
• Tang, J.,et al.: J. Biosci. Bioeng., 104, 321 (2006)
• Kiesel, B., et al.: Biodegradation, 19, 435 (2006)
• Watzinger, A., et al.: Soil Biol. Biochem., 40, 751 (2006)