(1S,3R)-3-hydroxy-4-{18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene}-3,5,5-trimethylcyclohexyl acetate

• ChemBase编号: 154591
• 分子式: C42H58O6
• 平均质量: 658.90632
• 单一同位素质量: 658.42333958
• SMILES: C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C=C1[C@](C[C@H](CC1(C)C)OC(=O)C)(C)O
• Canonical SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C)\C
• InChI: InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/t23?,34-,35-,40+,41+,42-/m0/s1
• InChIKey: SJWWTRQNNRNTPU-BUCUEIECSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-hydroxy-4-{18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene}-3,5,5-trimethylcyclohexyl acetate
• IUPAC传统名: (1S,3R)-3-hydroxy-4-{18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene}-3,5,5-trimethylcyclohexyl acetate
• 别名: all-trans-Fucoxanthin; Fucoxanthin

登记号

• CAS号: 3351-86-8
• MDL号: MFCD01745140
• PubChem SID: 162248729
• PubChem CID: 5281239

理论计算性质

• Acid pKa: 14.033714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 6.8277016
• LogD (pH = 7.4): 6.8277016
• Log P: 6.8277016
• 摩尔折射率: 202.7592 cm^3
• 极化性: 76.20058 Å^3
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C42H58O6

详细说明

Sigma Aldrich - F6932

Biochem/physiol Actions
Xanthophyll carotenoid pigment extracted from algae. Exhibits anticancer, antioxidant, anti-obesity and anti-inflammatory properties.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. F6932.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.