Oregonin - ≥95%(LC/MS-ELSD) , CAS No.55303-93-0

CAS: 55303-93-0 Cat. No.: O463853 分子式: C₂₄H₃₀O₁₀ 分子量: 478.49

GRADE & PURITY ≥95%(LC/MS-ELSD)

Synonyms

(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one | MEGxp0_001484 | NSC799312 | NSC-799312 | DTXSID601318733 | Oregonin, >=95% (LC/MS-ELSD) | BRD-K30047190-001-01-8 | ((5s)-1,7-bis(3,4-dihydroxyphenyl)-5-(beta-d-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Description

Natural product derived from plant source.

Specifications

同義語

(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one | MEGxp0_001484 | NSC799312 | NSC-799312 | DTXSID601318733 | Oregonin, >=95% (LC/MS-ELSD) | BRD-K30047190-001-01-8 | ((5s)-1,7-bis(3,4-dihydroxyphenyl)-5-(beta-d-

仕様と純度

≥95%(LC/MS-ELSD)

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥95%(LC/MS-ELSD)

名前と識別子

• カノニカル・スマイル: C1C(C(C(C(O1)OC(CCC2=CC(=C(C=C2)O)O)CC(=O)CCC3=CC(=C(C=C3)O)O)O)O)O
• IUPAC Name: (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one
• InChIKey: AQRNEKDRSXYJIN-IRFILORWSA-N
• INCHI: 1S/C24H30O10/c25-15(5-1-13-3-7-17(26)19(28)9-13)11-16(6-2-14-4-8-18(27)20(29)10-14)34-24-23(32)22(31)21(30)12-33-24/h3-4,7-10,16,21-24,26-32H,1-2,5-6,11-12H2/t16-,21+,22-,23+,24-/m0/s1
• 異性体SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](CCC2=CC(=C(C=C2)O)O)CC(=O)CCC3=CC(=C(C=C3)O)O)O)O)O
• 分子量: 478.49
• Reaxy-Rn: 50367873
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=50367873&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear diarylheptanoids
• Alternative Parents: O-glycosyl compounds Catechols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Oxanes Monosaccharides Benzene and substituted derivatives Secondary alcohols Ketones Polyols Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Glycosyl compound - O-glycosyl compound - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Monosaccharide - Oxane - Ketone - Secondary alcohol - Acetal - Oxacycle - Organoheterocyclic compound - Polyol - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alcohol - Aldehyde - Organooxygen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
• 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

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作用メカニズム

化学的性質と物理的性質

• 引火点（°F）: Not applicable
• 引火点（°C）: Not applicable
• 分子量: 478.500 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 478.184 Da
• Monoisotopic Mass: 478.184 Da
• Topological Polar Surface Area: 177.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 633.000
• 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