Glycocholic acid hydrate - ≥97%(HPLC) , CAS No.1192657-83-2

CAS: 1192657-83-2 Cat. No.: G166341 Molecular Weight: 465.62 Beilstein Registry Number: 2955830 PubChem CID: 24856164

GRADE & PURITY ≥97%(HPLC)

Synonyms

1192657-83-2|Glycocholic acid hydrate|2-[[(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]pentanoyl]amino]acetic acid;hydrate|MLS001304001|Gly

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1192657-83-2 | Glycocholic acid hydrate | 2-[[(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]pentanoyl]amino]acetic acid;hydrate | MLS001304001 | Gly

Specifications & Purity

≥97%(HPLC)

Biochemical and Physiological Mechanisms

Bile Acid

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(HPLC)

Names and Identifiers

• Pubchem Sid: 488200707
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200707
• Canonical Smiles: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.O
• IUPAC Name: 2-[[(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]pentanoyl]amino]acetic acid;hydrate
• InChIKey: WDKPRHOCWKLQPK-ZUHYDKSRSA-N
• INCHI: 1S/C26H43NO6.H2O/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);1H2/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-;/m1./s1
• Isomeric SMILES: C[C@H](CCC(=O)NCC(=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
• WGK Germany: 3
• PubChem CID: 24856164
• Molecular Weight: 465.62
• Beilstein: 2955830

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Bile acids, alcohols and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Bile acids, alcohols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Glycinated bile acids and derivatives
• Alternative Parents: Trihydroxy bile acids, alcohols and derivatives 12-hydroxysteroids 3-alpha-hydroxysteroids 7-hydroxysteroids N-acyl-alpha amino acids N-acyl amines Secondary carboxylic acid amides Secondary alcohols Cyclic alcohols and derivatives Polyols Carboxylic acids Monocarboxylic acids and derivatives Organopnictogen compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Glycinated bile acid - Trihydroxy bile acid, alcohol, or derivatives - Hydroxy bile acid, alcohol, or derivatives - 3-hydroxysteroid - 12-hydroxysteroid - Hydroxysteroid - 7-hydroxysteroid - 3-alpha-hydroxysteroid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Fatty acyl - N-acyl-amine - Fatty amide - Cyclic alcohol - Secondary alcohol - Secondary carboxylic acid amide - Carboxamide group - Polyol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Alcohol - Organonitrogen compound - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as glycinated bile acids and derivatives. These are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton.
• 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

Associated Targets(Human)

FEN1 Tchem Flap endonuclease 1 (12055 Activities)

Discover Target: FEN1

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

Discover Target: KMT2A

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 483.600 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 483.32 Da
• Monoisotopic Mass: 483.32 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 759.000
• 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: 2

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