Neochlorogenic acid - analytical standard, ≥99% , CAS No.906-33-2

CAS: 906-33-2 Cat. No.: N110185 Summenformel: C₁₆H₁₈O₉ Molekulargewicht: 354.31 EG-Nummer: 212-997-1

GRADE & PURITY Analytical standard, ≥99%

Synonyms

ACon1_000392 | HMS3886H18 | Neochlorogenate | trans-5-O-Caffeoylquinic acid | s9136 | SCHEMBL18317299 | trans-5-O-caffeoyl-D-quinate | 5-Caffeoylquinic acid | AC-6061 | CHEBI:16384 | Quinic acid, 5-caffeoyl-, E- | UNII-O4601UER1Z | caffeoylquinic acid | 3

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyme

ACon1_000392 | HMS3886H18 | Neochlorogenate | trans-5-O-Caffeoylquinic acid | s9136 | SCHEMBL18317299 | trans-5-O-caffeoyl-D-quinate | 5-Caffeoylquinic acid | AC-6061 | CHEBI:16384 | Quinic acid, 5-caffeoyl-, E- | UNII-O4601UER1Z | caffeoylquinic acid | 3

Spezifikationen & Reinheit

analytical standard, ≥99%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Analytischer Standard

Reinheit

≥99%

Namen und Kennungen

Pubchem Sid

528771972

Kanonisches Lächeln

C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O

IUPAC Name

(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid

InChIKey

CWVRJTMFETXNAD-NXLLHMKUSA-N

INCHI

1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1

Isomere SMILES

C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O

WGK Deutschland

3

Molekulargewicht

354.31

Reaxy-Rn

2226690

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2226690&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Alcohols and polyols
        • Ebene5 Cyclic alcohols and derivatives
          • Ebene6 Cyclitols and derivatives
            • Ebene7 Quinic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Cyclic alcohols and derivatives - Cyclitols and derivatives
• Direct Parent: Quinic acids and derivatives
• Alternative Parents: Coumaric acids and derivatives Cinnamic acid esters Styrenes Catechols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Fatty acid esters Cyclohexanols Alpha hydroxy acids and derivatives Dicarboxylic acids and derivatives Tertiary alcohols Enoate esters Polyols Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Quinic acid - Cinnamic acid or derivatives - Coumaric acid or derivatives - Hydroxycinnamic acid or derivatives - Cinnamic acid ester - Catechol - Styrene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Cyclohexanol - Fatty acid ester - Phenol - Fatty acyl - Hydroxy acid - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Alpha-hydroxy acid - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Tertiary alcohol - Secondary alcohol - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Polyol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as quinic acids and derivatives. These are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1.
• External Descriptors: Caffeate derivatives

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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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Spezifische Drehung [α]: 6.0° (C=0.2,MeOH)
• Molekulargewicht: 354.310 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 354.095 Da
• Monoisotopic Mass: 354.095 Da
• Topological Polar Surface Area: 165.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 534.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1