(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoic acid

• ChemBase编号: 5330
• 分子式: C24H40O4
• 平均质量: 392.572
• 单一同位素质量: 392.29265976
• SMILES: [C@@H]1(C[C@@H]2[C@](CC1)([C@@H]1[C@@H](CC2)[C@H]2[C@]([C@H](C1)O)([C@H](CC2)[C@@H](CCC(=O)O)C)C)C)O
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
• InChI: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
• InChIKey: KXGVEGMKQFWNSR-LLQZFEROSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoic acid; (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid; (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoic acid
• IUPAC传统名: deoxycholic acid
• 别名: DESOXYCHOLIC ACID; Deoxycholic acid; Deoxycholate; Deoxycholic acid; 3α,12α-Dihydroxy-5β-cholanic acid; Deoxycholic acid; 7-Deoxycholic Acid; Desoxycholic acid; DEOXYCHOLIC ACID FREE ACID; (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID; (R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid; (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

登记号

• CAS号: 83-44-3
• EC号: 201-478-5
• MDL号: MFCD00003673
• Beilstein号: 3219882
• PubChem SID: 24893692; 99444161; 24893857; 160968759
• PubChem CID: 222528
• CHEBI ID: 28834
• CHEMBL: 406393
• Chemspider ID: 193196
• DrugBank ID: DB07690
• 美国药典/FDA物质标识码: 005990WHZZ
• 维基百科标题: Deoxycholic_acid

理论计算性质

JChem

• Acid pKa: 4.6516566
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.886228
• LogD (pH = 7.4): 1.1086608
• Log P: 3.7912593
• 摩尔折射率: 109.1968 cm^3
• 极化性: 43.768806 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.3
• LOG S: -4.35
• 溶解度: 1.73e-02 g/l

分子性质

理化性质

• 熔点: 171-174 °C(lit.); 174 - 176 °C; 200-201°C
• 密度: ? g/cm^3
• 疏水性(logP): 4.514
• pKa: 6.58
• 临界胶束浓度: 2-6
• 胶束聚集数: 3-12
• 亲水亲油平衡值: 16

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: FZ2100000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38; R:22
• 安全公开号: 26-36; S:36/37/39
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: human ... ATIC(471)

产品相关信息

• 纯度: ≥99%; ≥99% (TLC and titration); 95%
• 燃烧残渣: ≤0.1%
• 简要说明: anionic
• 杂质: ≤0.005% Phosphorus (P); ≤0.1% Insoluble matter
• 痕量阳离子: Al: ≤0.001%; Ca: ≤0.01%; Cu: ≤0.0005%; Fe: ≤0.005%; K: ≤0.005%; Mg: ≤0.005%; Na: ≤0.02%; NH4+: ≤0.05%; Pb: ≤0.001%; Zn: ≤0.0005%
• Mol. Weight: average mol wt 1200-5000
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 05203894

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02101496

Free Acid
Purity: 99+%
Forms complexes with fatty acids.

DrugBank - DB07690

Drug information: experimental

Sigma Aldrich - D2510

Biochem/physiol Actions
Bile Acid
包装
10, 100, 500 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D2510.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.