Glycodehydrocholic acid , CAS No.3415-45-0

CAS: 3415-45-0 Cat. No.: G1242317 PubChem CID: 13955640

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C
• IUPAC Name: 2-[[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
• InChIKey: ZDPYMJNWJWJTAF-HHELISEZSA-N
• INCHI: 1S/C26H37NO6/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/h14-15,17-19,24H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,17-,18+,19+,24+,25+,26-/m1/s1
• Isomeric SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C
• PubChem CID: 13955640

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: 7-oxosteroids 3-oxo-5-beta-steroids N-acyl-alpha amino acids N-acyl amines Secondary carboxylic acid amides Cyclic ketones Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Glycinated bile acid - 3-oxosteroid - 12-oxosteroid - Oxosteroid - 7-oxosteroid - 3-oxo-5-beta-steroid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Fatty acyl - Fatty amide - N-acyl-amine - Cyclic ketone - Secondary carboxylic acid amide - Carboxamide group - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - 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

Chemical and Physical Properties

• Molecular Weight: 459.600 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 459.262 Da
• Monoisotopic Mass: 459.262 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 882.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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: 1