Dhurrin - ≥98% , CAS No.499-20-7

CAS: 499-20-7 Cat. No.: D770790 분자식: C₁₄H₁₇NO₇ 분자량: 311.29 EC 번호: 207-878-6 PubChem CID: 161355

GRADE & PURITY ≥98%

Synonyms

(S)-(β-D-Glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile, (S)-4-Hydroxymandelonitrile β-D-glucoside

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

개요

Dhurrin is a type of cyanogenic compound isolated from sorghum.

Specifications

동의어

(S)-(β-D-Glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile, (S)-4-Hydroxymandelonitrile β-D-glucoside

사양 및 순도

≥98%

보관 조건

Store at 2-8°C,Protected from light

배송

Wet ice

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순수함

≥98%

이름과 식별자

• 정식 스마일: C1=CC(=CC=C1C(C#N)OC2C(C(C(C(O2)CO)O)O)O)O
• IUPAC Name: (2S)-2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
• InChIKey: NVLTYOJHPBMILU-YOVYLDAJSA-N
• INCHI: 1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1
• 이성체 SMILES: C1=CC(=CC=C1[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
• PubChem CID: 161355
• 분자량: 311.29

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Cyanogenic glycosides
• Alternative Parents: Hexoses O-glycosyl compounds 1-hydroxy-2-unsubstituted benzenoids Oxanes Benzene and substituted derivatives Secondary alcohols Polyols Oxacyclic compounds Nitriles Acetals Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cyanogenic glycoside - Hexose monosaccharide - O-glycosyl compound - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Monosaccharide - Oxane - Benzenoid - Secondary alcohol - Polyol - Oxacycle - Nitrile - Carbonitrile - Acetal - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Alcohol - Organopnictogen compound - Organic nitrogen compound - Primary alcohol - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group.
• External Descriptors: Cyanogenic glucosides derived from thyrosine

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

• 감도: Light sensitive
• 분자량: 311.290 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 311.101 Da
• Monoisotopic Mass: 311.101 Da
• Topological Polar Surface Area: 143.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 403.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 499-20-7, the molecular formula is C14H17NO7, and the molecular weight is 311.29 g/mol. InChIKey NVLTYOJHPBMILU-YOVYLDAJSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.