Sodium deoxycholate - Suitable for manufacturing of diagnostic kits and reagents , CAS No.302-95-4

CAS: 302-95-4 Cat. No.: S485305 Summenformel: C₂₄H₃₉O₄Na Molekulargewicht: 414.56 Beilstein Registry Number: 3581950 EG-Nummer: 206-132-7 PubChem CID: 23668196

GRADE & PURITY Suitable for manufacturing of diagnostic kits and reagents

Synonyms

Kybella | sodium (3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oate | Deoxycholic acid sodium salt | HY-N0593A | Na-Desoxycholat | ISOQUINOLINIUM, 2,2'-(1,5-PENTANEDIYLBIS(OXY(3-OXO-3,1-PROPANEDIYL)))BIS(1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO

Storage

Room temperature

Shipped In

Normal

Übersicht

CMC：2-6 mM (20-25°C)；           

HLB：16；

application

diagnostic assay manufacturing;

Specifications

Synonyme

Kybella | sodium (3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oate | Deoxycholic acid sodium salt | HY-N0593A | Na-Desoxycholat | ISOQUINOLINIUM, 2,2'-(1,5-PENTANEDIYLBIS(OXY(3-OXO-3,1-PROPANEDIYL)))BIS(1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO

Spezifikationen & Reinheit

Suitable for manufacturing of diagnostic kits and reagents

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

Pubchem Sid

488200434

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488200434

Kanonisches Lächeln

CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]

IUPAC Name

sodium;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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

InChIKey

FHHPUSMSKHSNKW-SMOYURAASA-M

INCHI

1S/C24H40O4.Na/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);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1

Isomere SMILES

C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]

WGK Deutschland

3

RTECS

FZ2250000

PubChem CID

23668196

Molekulargewicht

414.56

Beilstein

3581950

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Steroids and steroid derivatives
      • Subclass Bile acids, alcohols and derivatives
        • Ebene5 Hydroxy bile acids, alcohols and derivatives
          • Ebene6 Dihydroxy bile acids, alcohols and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Steroids and steroid derivatives
• Subclass: Bile acids, alcohols and derivatives
• Intermediate Tree Nodes: Hydroxy bile acids, alcohols and derivatives
• Direct Parent: Dihydroxy bile acids, alcohols and derivatives
• Alternative Parents: 3-alpha-hydroxysteroids 12-hydroxysteroids Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Dihydroxy bile acid, alcohol, or derivatives - 3-hydroxysteroid - 12-hydroxysteroid - Hydroxysteroid - 3-alpha-hydroxysteroid - Cyclic alcohol - Carboxylic acid salt - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Organic alkali metal salt - Monocarboxylic acid or derivatives - Organic sodium salt - Hydrocarbon derivative - Alcohol - Organic oxide - Organic oxygen compound - Organic salt - Carbonyl group - Organooxygen compound - Organic zwitterion - Aliphatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. These are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.
• External Descriptors: bile acid salt

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

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

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RXRA Tclin Retinoid X receptor alpha (3637 Activities)

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GSTO1 Tchem Glutathione transferase omega 1 (164 Activities)

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Lymphoblastoid cell (5959 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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GMNN Tbio Geminin (128009 Activities)

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Cruzipain (33337 Activities)

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Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Spezifische Drehung [α]: 42° (C=2,H2O)
• Molekulargewicht: 414.600 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 414.275 Da
• Monoisotopic Mass: 414.275 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 612.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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: 2

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