4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-7,12-bis(2H3)methyl-3,16-dimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

• ChemBase编号: 179595
• 分子式: C40H56O2
• 平均质量: 568.87144
• 单一同位素质量: 568.42803103
• SMILES: C1C(CC(=C(C1(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1C(CC(C=C1C)O)(C)C)\C)\C)/C)/C)C)O
• Canonical SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CC(CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1C(=CC(CC1(C)C)O)C)\C
• InChI: InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
• InChIKey: KBPHJBAIARWVSC-DKLMTRRASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-7,12-bis(^2H₃)methyl-3,16-dimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol
• IUPAC传统名: 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-7,12-bis(^2H₃)methyl-3,16-dimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol
• 别名: β,ε-Carotene-3,3'-diol-d6; (all-E)-Lutein-d6; 6'-Hydro-4',5'-dehydro-β-carotene-3,3'-diol-d6; Bo-Xan-d6; E 161-d6; E 161b-d6; FloraGLO-d6; FloraGLO Lutein-d6; Lutein-d6; Lutein A-d6; Luteine-d6; OS 24-d6; Oro Glo 7-d6; Vegetable Lutein-d6; all-trans-(+)-Xanthophyll-d6; rac Xanthophyll-d6

登记号

• PubChem SID: 164235505
• PubChem CID: 46783261

理论计算性质

• Acid pKa: 18.217272
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 8.550209
• LogD (pH = 7.4): 8.550209
• Log P: 8.550209
• 摩尔折射率: 195.0634 cm^3
• 极化性: 71.71594 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - X742002

Labelled Xanthophyll. One of the most widespread carotenoid alcohols in nature. Originally isolated from egg yolk, also isolated by chromatography from nettles, algae, and petals of many yellow flowers.

参考文献

• an het Hof, K., et al.: J. Nutr., 130, 503 (2000)
• Cooper, D., et al.: J. Nutr., 134, 221S (2000)
• Faulks, R., et al.: Biochim. Biophys. Acta, 1740, 95 (2000)
• Rao, A., et al.: Pharmacol. Res., 55, 207 (2000)
• Tuberoso, C., et al.: Food Chem., 103, 149 (2