Aloenin - analytical standard, ≥99% , CAS No.38412-46-3

CAS: 38412-46-3 Cat. No.: A115706 분자식: C₁₉H₂₂O₁₀ 분자량: 410.37 EC 번호: 609-550-1

GRADE & PURITY Analytical standard, ≥99%

Synonyms

DTXCID50114242 | A831563 | HY-N0495 | MS-27064 | 6-[4-hydroxy-2-methyl-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-4-methoxy-2-pyranone | BRD-K20250782-001-01-4 | AC-34455 | Aloenin A, analytical standard | UNII-AN96CW6CSU

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

동의어

DTXCID50114242 | A831563 | HY-N0495 | MS-27064 | 6-[4-hydroxy-2-methyl-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-4-methoxy-2-pyranone | BRD-K20250782-001-01-4 | AC-34455 | Aloenin A, analytical standard | UNII-AN96CW6CSU

사양 및 순도

analytical standard, ≥99%

보관 조건

Store at 2-8°C

배송

Wet ice

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

등급

분석 표준물질

작업 유형

INHIBITOR

순수함

≥99%

이름과 식별자

• Pubchem Sid: 528775118
• 정식 스마일: CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O)O
• IUPAC Name: 6-[4-hydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxypyran-2-one
• InChIKey: KFJNVVJUICKJEQ-LQDZTQBFSA-N
• INCHI: 1S/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3/t13-,16-,17+,18-,19-/m1/s1
• 이성체 SMILES: CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
• 분자량: 410.37
• Reaxy-Rn: 1358478
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1358478&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Phenolic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: Hexoses O-glycosyl compounds Meta cresols Phenol ethers Phenoxy compounds Alkyl aryl ethers Toluenes Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Oxanes Vinylogous esters Heteroaromatic compounds Secondary alcohols Lactones Oxacyclic compounds Acetals Polyols Hydrocarbon derivatives Organic oxides Primary alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Hexose monosaccharide - O-glycosyl compound - Phenoxy compound - Phenol ether - M-cresol - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Pyranone - Toluene - Monocyclic benzene moiety - Oxane - Monosaccharide - Benzenoid - Pyran - Vinylogous ester - Heteroaromatic compound - Lactone - Secondary alcohol - Acetal - Ether - Oxacycle - Organoheterocyclic compound - Polyol - Alcohol - Organic oxide - Primary alcohol - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
• 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

화학 및 물리적 특성

• 분자량: 410.400 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 410.121 Da
• Monoisotopic Mass: 410.121 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 661.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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