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Neochlorogenic acid - 10mM in DMSO, high purity , CAS No.906-33-2
Description générale
Synonymes
Neochlorogenic acid | 906-33-2 | 5-O-Caffeoylquinic acid | Neochlorogenate | 5-Caffeylquinic acid | (E)-Neochlorogenic Acid | UNII-O4601UER1Z | O4601UER1Z | CHEBI:16384 | trans-Neochlorogenic acid | EINECS 212-997-1 | (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]ox
Spécifications et pureté
10mM in DMSO
Température de stockage
Store at -80°C
Expédié en
Ice chest + Ice pads
Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Classe
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
Description
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.
Cibles associées (humaines)
Cibles associées (non humaines)
Mécanismes d'action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
Références
Noms et identifiants
IUPAC Name
(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
INCHI
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
InChIKey
CWVRJTMFETXNAD-NXLLHMKUSA-N
Smiles
C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
Isomères 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 Allemagne
3
Poids moléculaire
354.31
Reaxy-Rn
2226690
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2226690&ln=
Certificats (CoA, COO, BSE/TSE et tableau d'analyse)
Propriétés chimiques et physiques
Rotation spécifique [α]
6.0° (C=0.2,MeOH)
Poids moléculaire
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
Citations of This Product
1.
Dongsheng Hu, Xiaogang Liu, Yuyue Qin, Jiatong Yan, Rongmei Li, Qiliang Yang.
(2023)
The impact of different drying methods on the physical properties, bioactive components, antioxidant capacity, volatile components and industrial application of coffee peel. Food Chemistry-X,
19
(100807).
2.
Lang-Hong Wang, Bing Yan, Danli Tang, Zhong Han, Jian Li, Xin-An Zeng.
(2024)
Quality enhancement and time reduction in soaking green plum wine using pulsed electric field. JOURNAL OF FOOD ENGINEERING,
372
(112004).
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2 Citations