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

CAS: 206986-87-0 Cat. No.: S104205 분자식: C₂₄H₃₉NaO₅ · xH₂O 분자량: 430.55 (anhydrous basis) Beilstein Registry Number: 3582354 EC 번호: 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

Room temperature,Argon charged

Shipped In

Normal

Specifications

동의어

(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

사양 및 순도

≥98%

보관 조건

Room temperature,Argon charged

배송

Normal

순수함

≥98%

이름과 식별자

Pubchem Sid

508814450

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508814450

정식 스마일

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

이성체 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 독일

3

PubChem CID

23679061

분자량

430.55 (anhydrous basis)

Beilstein

3582354

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 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
• 분류: 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
• 설명: 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

관련 대상(인간)

HepG2 (196354 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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관련 대상(비인간)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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Plasmodium falciparum (966862 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 감도: Moisture sensitive.
• 분자량: 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