Sodium cholate hydrate - ≥98% , CAS No.206986-87-0

CAS: 206986-87-0 Cat. No.: S104205 Peso molecular: 430.55 (anhydrous basis) Beilstein Registry Number: 3582354 Número EC: 979-895-3 PubChem CID: 23679061

GRADE & PURITY ≥98%

Synonyms

(3alpha,5alpha,7alpha,12alpha)-3,7,12-Trihydroxycholan-24-oic acid monosodium salt hydrate | Cholalic acid sodium salt | Cholalicacidsodiumsaltxhydrate | H11290 | MLS001332541 | MFCD00150749 | AKOS024386249 | MLS001332542 | SMR000875232 | 3a,7a,12a-Trihyd

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

(3alpha, 5alpha, 7alpha, 12alpha)-3, 7, 12-Trihydroxycholan-24-oic acid monosodium salt hydrate | Cholalic acid sodium salt | Cholalicacidsodiumsaltxhydrate | H11290 | MLS001332541 | MFCD00150749 | AKOS024386249 | MLS001332542 | SMR000875232 | 3a, 7a, 12a-Trihyd

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: O.[Na+].C[C@H](CCC([O-])=O)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C
• IUPAC Name: sodium;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;hydrate
• InChIKey: MUVVIYFKOVLQHL-RCVKHMDESA-M
• INCHI: 1S/C24H40O5.Na.H2O/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;;/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);;1H2/q;+1;/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;;/m1../s1
• Isómeros SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.O.[Na+]
• WGK Alemania: 3
• PubChem CID: 23679061
• Peso molecular: 430.55 (anhydrous basis)
• Beilstein: 3582354

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Steroids and steroid derivatives
      • Subclass Bile acids, alcohols and derivatives
        • Level5 Hydroxy bile acids, alcohols and derivatives
          • Level6 Trihydroxy bile acids, alcohols and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Bile acids, alcohols and derivatives
• Intermediate Tree Nodes: Hydroxy bile acids, alcohols and derivatives
• Direct Parent: Trihydroxy bile acids, alcohols and derivatives
• Alternative Parents: 7-hydroxysteroids 3-alpha-hydroxysteroids 12-hydroxysteroids Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid salts Polyols Monocarboxylic acids and derivatives Carboxylic acids Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Trihydroxy bile acid, alcohol, or derivatives - 3-hydroxysteroid - 12-hydroxysteroid - Hydroxysteroid - 7-hydroxysteroid - 3-alpha-hydroxysteroid - Cyclic alcohol - Carboxylic acid salt - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Organic alkali metal salt - Monocarboxylic acid or derivatives - Polyol - Organic sodium salt - Hydrocarbon derivative - Alcohol - Organic oxide - Carbonyl group - Organooxygen compound - Organic oxygen compound - Organic salt - Organic zwitterion - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

HepG2 (196354 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasmodium falciparum (966862 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive.
• Peso molecular: 448.600 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 448.28 Da
• Monoisotopic Mass: 448.28 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 643.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3

Referencias

1. Xiaoming Liu, Xueya Chen, Luping Xu, Binquan Wu, Xinman Tu, Xubiao Luo, Fang Yang, Jun Lin.  (2020)  Non-noble metal ultrathin MoS2 nanosheets modified Mn0.2Cd0.8S heterostructures for efficient photocatalytic H2 evolution with visible light irradiation.  INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,      [PMID:] [10.1016/j.ijhydene.2020.07.086]

2. Congying Shao, Chunbo Li, Cheng Zhang, Zheng Ni, Xianhu Liu, Yongxiang Wang.  (2020)  Novel synthesis of orange-red emitting copper nanoclusters stabilized by methionine as a fluorescent probe for norfloxacin sensing.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:32305833] [10.1016/j.saa.2020.118334]

3. Juan Li, Yuchen Tian, Dingying Shan, An Gong, Leyong Zeng, Wenzhi Ren, Lingchao Xiang, Ethan Gerhard, Jinshun Zhao, Jian Yang, Aiguo Wu.  (2016)  Neuropeptide Y Y1 receptor-mediated biodegradable photoluminescent nanobubbles as ultrasound contrast agents for targeted breast cancer imaging.  BIOMATERIALS,      [PMID:27914983] [10.1016/j.biomaterials.2016.11.028]

4. Haoqi He, Wenyun Guan, Mingchuang Zhao, Jianxiang Gao, Xudong Liu, Yichao Bai, Yu Lei.  (2025)  Digital SERS Detection of Synthetic Colorants in Black Tea Using Defect-Engineered Monolayer WS2.  ACS Applied Materials & Interfaces,      [PMID:41399877] [10.1021/acsami.5c21789]

5. Haoqi He, Mingchuang Zhao, Hengyue Xu, Liang Chang, Yuyuan Jiang, Yichao Bai, Cong Wang, Huiyu Nong, Lan Ma, Lin Gan, Tianyi Zhang, Feiyu Kang, Bilu Liu, Yu Lei.  (2025)  Engineering nanopore in monolayer WS2 for single-molecule imaging on the atomic-scale flat 2D surfaces.  Science Advances,  11  (38):   [PMID:40971417] [10.1126/sciadv.ady2148]