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3-O-Caffeoylquinic acid methyl ester - ≥98%, high purity , CAS No.123483-19-2
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Alcohols and polyols
Intermediate Tree Nodes
Cyclic alcohols and derivatives - Cyclitols and derivatives
Direct Parent
Quinic acids and derivatives
Alternative Parents
Cinnamic acid esters Coumaric acids and derivatives Styrenes Catechols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Fatty acid esters Cyclohexanols Dicarboxylic acids and derivatives Tertiary alcohols Methyl esters Enoate esters Polyols Organic oxides Hydrocarbon derivatives Carbonyl compounds
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-2-unsubstituted benzenoid - Cyclohexanol - Fatty acid ester - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Fatty acyl - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Tertiary alcohol - Methyl ester - Enoate ester - Secondary alcohol - Carboxylic acid ester - Polyol - Carboxylic acid derivative - 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
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
INCHI
InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1
InChIKey
MZNIJRAPCCELQX-AWOKGZDASA-N
Smiles
COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O
Isomeric SMILES
COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O
Alternate CAS
123483-19-2
PubChem CID
6476139
NSC Number
741645
MeSH Entry Terms
chlorogenic methyl ester;methyl chlorogenate
Molecular Weight
368.3
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
368.300 g/mol
XLogP3
-0.100
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
9
Rotatable Bond Count
6
Exact Mass
368.111 Da
Monoisotopic Mass
368.111 Da
Topological Polar Surface Area
154.000 Ų
Heavy Atom Count
26
Formal Charge
0
Complexity
548.000
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
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