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Merck
CN

25700

Sigma-Aldrich

Chlorogenic acid hemihydrate

≥98.0% (T)

Synonym(s):

3-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid

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About This Item

Empirical Formula (Hill Notation):
C16H18O9 · 0.5H2O
CAS Number:
6001-76-9
Molecular Weight:
363.32
Beilstein:
3039251
EC Number:
206-325-6
MDL number:
MFCD02179353
UNSPSC Code:
12352100
PubChem Substance ID:
57648145

Key Documents

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Assay

≥98.0% (T)

optical activity

[α]20/D −40.5±1°, c = 2.8% in ethanol

impurities

≤4% water

mp

206-210 °C (dec.)

SMILES string

O.O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O.O[C@@H]3C[C@](O)(C[C@@H](OC(=O)\C=C\c4ccc(O)c(O)c4)[C@@H]3O)C(O)=O

InChI

1S/2C16H18O9.H2O/c2*17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21;/h2*1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23);1H2/b2*4-2+;/t2*11-,12-,14-,16+;/m11./s1

InChI key

KMUJVRDSAIKKTF-MTDLMOCGSA-N

Gene Information

rat ... G6pc(25634)

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Packaging

Bottomless glass bottle. Contents are inside inserted fused cone.

Storage Class Code

13 - Non Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
BCBC7002V
BCBC7002
BCBB5246
1414286
1387241

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Ignacio García-Estévez et al.
Journal of agricultural and food chemistry, 65(31), 6359-6368 (2017-02-06)
The determination of the detailed flavanol composition in food matrices is not a simple task because of the structural similarities of monomers and, consequently, oligomers and polymers. The aim of this study was the development and validation of an HPLC-MS/MS-multiple
Mayra Sousa Gomes et al.
Archives of oral biology, 111, 104664-104664 (2020-01-27)
Spondias mombin has been used in folk medicine to treat inflammation in the oral cavity. This study aimed to evaluate the antioxidant and anti-inflammatory activity of S. mombin extract in an oral mucositis experimental model. Male hamsters were orally pre-treated
Agnieszka Kicel et al.
Antioxidants (Basel, Switzerland), 9(1) (2020-01-17)
Cotoneaster plants are sources of traditional medicines and dietary products, with health benefits resulting from their phenolic contents and antioxidant activity. In this work, active markers of the leaves of C. bullatus and C. zabelii were characterized and evaluated in
Valentina Sinisi et al.
Planta medica, 83(7), 615-623 (2016-11-03)
Chlorogenic acids are secondary metabolites in diverse plants. Some chlorogenic acids extracted from traditional medicinal plants are known for their healing properties, e.g., against viral infections. Also, green coffee beans are a rich source of chlorogenic acids, with 5-
Marek Bunse et al.
Chemistry & biodiversity, 17(4), e1900724-e1900724 (2020-02-26)
The investigations reported here focus on an in-depth characterization of the secondary metabolite profile of Sanguisorba officinalis flowers. For this purpose, fresh flowers were extracted with MeOH/H2 O and EtOH/H2 O and the resulting crude extracts fractionated using CH2 Cl2
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