Atractylodin - 10mM in DMSO , CAS No.55290-63-6

CAS: 55290-63-6 Cat. No.: A580303 Formule: C₁₃H₁₀O Poids moléculaire: 182.21 Numéro CE: 878-371-0

GRADE & PURITY 10mM in DMSO

Synonyms

AC-34063 | AS-82932 | A14776 | MFCD01075143 | Atractydin | Furan, 2-[(1E,7E)-1,7-nonadiene-3,5-diyn-1-yl]- | Q27149839 | Furan, 2-(1,7-nonadiene-3,5-diynyl)-, (E,E)- | AKOS006281381 | Q-100629 | (E,E)-2-(1,7-Nonadiene-3,5-diynyl)furan | 2-(NONA-1,7-DIEN-3

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonymes

AC-34063 | AS-82932 | A14776 | MFCD01075143 | Atractydin | Furan, 2-[(1E,7E)-1,7-nonadiene-3,5-diyn-1-yl]- | Q27149839 | Furan, 2-(1,7-nonadiene-3,5-diynyl)-, (E,E)- | AKOS006281381 | Q-100629 | (E,E)-2-(1,7-Nonadiene-3,5-diynyl)furan | 2-(NONA-1,7-DIEN-3

Spécifications et pureté

10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Noms et identifiants

• Pubchem Sid: 528775192
• Sourires canoniques: CC=CC#CC#CC=CC1=CC=CO1
• IUPAC Name: 2-[(1E,7E)-nona-1,7-dien-3,5-diynyl]furan
• InChIKey: GRBKWAXRYIITKG-QFMFQGICSA-N
• INCHI: 1S/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3/b3-2+,10-8+
• Isomères SMILES: C/C=C/C#CC#C/C=C/C1=CC=CO1
• Poids moléculaire: 182.21
• Reaxy-Rn: 60937600
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=60937600&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Heteroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Heteroaromatic compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Heteroaromatic compounds
• Alternative Parents: Furans Oxacyclic compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Furan - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
• External Descriptors: furans

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

• Solubilité: ≥ 18.2mg/mL in DMSO
• Sensibilité: heat sensitive
• Point de fusion (°C): 54 °C
• Poids moléculaire: 182.220 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 182.073 Da
• Monoisotopic Mass: 182.073 Da
• Topological Polar Surface Area: 13.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 348.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1

Références

1. Shuyan Xue, Feichao Song, Na Wei, Yuxuan Liu, Muchun Liu, Xi Huang, Yumeng Zhang, Yang Liu, Huiqin Hao, Junfeng Zhang.  (2025)  Study on Quality Evaluation of Er Miao San Based on HPLC Fingerprinting Combined With Multi-Indicator Content Determination.  BIOMEDICAL CHROMATOGRAPHY,  39  (4): (e70000).  [PMID:39968959] [10.1002/bmc.70000]