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

• ChemBase编号: 133399
• 分子式: C40H56O2
• 平均质量: 568.87144
• 单一同位素质量: 568.42803103
• SMILES: CC1=C(C(C[C@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)/C)/C
• Canonical SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](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+/t35-,36-,37-/m0/s1
• InChIKey: KBPHJBAIARWVSC-NSIPBSJQSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol; (1S)-4-{18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-3,5,5-trimethylcyclohex-3-en-1-ol
• IUPAC传统名: (1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol; (1S)-4-{18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-3,5,5-trimethylcyclohex-3-en-1-ol
• 别名: α-Carotene-3,3′-diol; β, ε-carotene-3,3′-diol; β, ε-carotene; Lutein; Xanthophyll

登记号

• CAS号: 127-40-2
• EC号: 204-840-0
• MDL号: MFCD00017353
• Beilstein号: 2068547
• PubChem SID: 162227676; 24902152; 24890165
• PubChem CID: 448437

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

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -70°C

产品相关信息

• 纯度: ~90% (HPLC)
• 生物来源: from marigold
• 运输包装: dry ice
• Empirical Formula (Hill Notation): C40H56O2

详细说明

Sigma Aldrich - X6250

Biochem/physiol Actions
Dietary carotenoid with no vitamin A potency. Increases macular pigment concentration in the eye and may improve visual function.
包装
Dry powder packed under Argon.
Quality
Minimum 70% total carotenoids as xanthophyll.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. X6250.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 95507

Biochem/physiol Actions
Dietary carotenoid with no vitamin A potency. Increases macular pigment concentration in the eye and may improve visual function.