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127-40-2 分子结构
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4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol

ChemBase编号:23
分子式:C40H56O2
平均质量:568.87144
单一同位素质量:568.42803103
SMILES和InChIs

SMILES:
OC1CC(C(C(=C1)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(CC(O)CC1(C)C)C)\C)\C)/C)/C)(C)C
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

引用这个纪录

CBID:23 http://www.chembase.cn/molecule-23.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol
4-[18-(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
4-[18-(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
xanthophyll
商标名
Bo-Xan
别名
(3R,3'R)-Beta,Beta-Carotene-3,3'-Diol, Lutein
(3R,3'R,6'R)-Lutein
(3R,3'R,6S)-4,5-Didehydro-5,6-Dihydro-Beta,Beta-Carotene-3,3'-Diol
4,5-Didehydro-5,6-dihydro-beta,beta-carotene-3,3'-diol
All-trans-(+)-Xanthophyll
All-trans-Lutein
all-trans-Xanthophyll
beta,epsilon-Carotene-3,3'-diol
Lutein ester
Phylloxanthin
trans-Lutein
Carotenoid
Lutein
Luteine
Vegetable lutein
Vegetable luteol
Xanthophyll
CAS号
127-40-2
EC号
204-840-0
PubChem SID
46508835
160963486
PubChem CID
5368396

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
MP Biomedicals
02103292 external link 加入购物车 请登录

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 18.217272  质子受体
质子供体 LogD (pH = 5.5) 8.550209 
LogD (pH = 7.4) 8.550209  Log P 8.550209 
摩尔折射率 195.0634 cm3 极化性 71.71594 Å3
极化表面积 40.46 Å2 可自由旋转的化学键 10 
里宾斯基五规则 false 
Log P 8.29  LOG S -5.89 
溶解度 7.32e-04 g/l 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
溶解度
Insoluble expand 查看数据来源
疏水性(logP)
7.9 expand 查看数据来源
保存条件
Room Temperature (15-30°C) expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
质检报告
下载链接 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank MP Biomedicals MP Biomedicals
DrugBank -  DB00137 external link
Item Information
Drug Groups approved; nutraceutical
Description Xanthophylls are yellow pigments from the carotenoid group that are widespread in nature. They are present in egg yolk, algae, and petals of yellow flowers, among other sources. The xanthophylls include lutein, zeaxanthin, neoxanthin, violaxanthin, and α- and β-cryptoxanthin, of which lutein is the primary ingested one.
Indication Xanthophylls are taken for nutritional supplementation, and also for treating dietary shortage or imbalance.
Pharmacology Lutein was found to be present in a concentrated area of the macula, a small area of the retina responsible for central vision. The hypothesis for the natural concentration is that lutein helps protect from oxidative stress and high-energy light. Several studies show that an increase in macula pigmentation decreases the risk for eye diseases such as Age-related Macular Degeneration (AMD).
Affected Organisms
Humans and other mammals
References
Namitha KK, Negi PS: Chemistry and biotechnology of carotenoids. Crit Rev Food Sci Nutr. 2010 Sep;50(8):728-60. [Pubmed]
Ma L, Lin XM: Effects of lutein and zeaxanthin on aspects of eye health. J Sci Food Agric. 2010 Jan 15;90(1):2-12. [Pubmed]
External Links
Wikipedia
PDRhealth
MP Biomedicals -  02103292 external link
Xanthophyll is primarily crystalline lutein obtained from marigold oleoresin and is a 20% suspension in corn oil base.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Namitha KK, Negi PS: Chemistry and biotechnology of carotenoids. Crit Rev Food Sci Nutr. 2010 Sep;50(8):728-60. Pubmed
  • Ma L, Lin XM: Effects of lutein and zeaxanthin on aspects of eye health. J Sci Food Agric. 2010 Jan 15;90(1):2-12. Pubmed
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专利

专利

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