7-Hydroxy-beta-carboline-1-propionic acid , CAS No.215934-15-9

CAS: 215934-15-9 Cat. No.: H961702 PubChem CID: 10868897

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

• Sourires canoniques: C1=CC2=C3C=CNC(=C3NC2=CC1=O)CCC(=O)O
• IUPAC Name: 3-(7-oxo-2,9-dihydropyrido[3,4-b]indol-1-yl)propanoic acid
• InChIKey: MBOPWGSKAKJDIH-UHFFFAOYSA-N
• INCHI: 1S/C14H12N2O3/c17-8-1-2-9-10-5-6-15-11(3-4-13(18)19)14(10)16-12(9)7-8/h1-2,5-7,15-16H,3-4H2,(H,18,19)
• Isomères SMILES: C1=CC2=C3C=CNC(=C3NC2=CC1=O)CCC(=O)O
• PubChem CID: 10868897

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Classe Harmala alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: Harmala alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Harmala alkaloids
• Alternative Parents: Beta carbolines Indolyl carboxylic acids and derivatives Indoles Pyridines and derivatives Benzenoids Vinylogous amides Pyrroles Heteroaromatic compounds Cyclic ketones Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Harman - Beta-carboline - Pyridoindole - Indolyl carboxylic acid derivative - Indole - Indole or derivatives - Pyridine - Benzenoid - Vinylogous amide - Pyrrole - Heteroaromatic compound - Cyclic ketone - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as harmala alkaloids. These are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 256.260 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 256.085 Da
• Monoisotopic Mass: 256.085 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 633.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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