Atractyloside A - ≥98% , CAS No.126054-77-1

CAS: 126054-77-1 Cat. No.: A350928 Fórmula: C₂₁H₃₆O₁₀ Peso molecular: 448.5

GRADE & PURITY ≥98%

Synonyms

(3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one | AtractylosideA | AC-34082 | BS-14865 | CHEBI:138832 | AKOS030526368 |

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

(3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one | AtractylosideA | AC-34082 | BS-14865 | CHEBI:138832 | AKOS030526368 |

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504772026

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772026

Sorrisos canónicos

CC1(C2CC(CCC(C2CC1=O)(CO)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O)O

IUPAC Name

(3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one

InChIKey

QNBLVYVBWDIWDM-BSLJOXIBSA-N

INCHI

1S/C21H36O10/c1-19(2,31-18-17(27)16(26)15(25)13(8-22)30-18)10-4-5-21(29,9-23)12-7-14(24)20(3,28)11(12)6-10/h10-13,15-18,22-23,25-29H,4-9H2,1-3H3/t10-,11-,12+,13-,15-,16+,17-,18+,20+,21+/m1/s1

SMILES isoméricas

C[C@@]1([C@@H]2C[C@@H](CC[C@@]([C@H]2CC1=O)(CO)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

Peso molecular

448.5

Reaxy-Rn

56990725

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=56990725&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Terpene glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Terpene glycosides
• Alternative Parents: Guaianes Hexoses O-glycosyl compounds Oxanes Acyloins Tertiary alcohols Secondary alcohols Cyclic ketones Cyclic alcohols and derivatives Polyols Oxacyclic compounds Acetals Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Terpene glycoside - Guaiane sesquiterpenoid - Sesquiterpenoid - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Acyloin - Monosaccharide - Oxane - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Cyclic ketone - Ketone - Polyol - Organoheterocyclic compound - Oxacycle - Acetal - Primary alcohol - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Alcohol - Aliphatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.
• 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

Propriedades químicas e físicas

• Ponto de fusão (°C): 224-226° C
• Peso molecular: 448.500 g/mol
• XLogP3: -2.200
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 448.231 Da
• Monoisotopic Mass: 448.231 Da
• Topological Polar Surface Area: 177.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 671.000
• 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: 1