isochlorogenic acid B

quinic acid 3,4-di-O-caffeate

CAS: 14534-61-3 C25 H24 O12 MW: 516.45668000

Identification

Nameisochlorogenic acid B
IUPAC(1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
CAS Number14534-61-3
FDA UNIISearch
Molecular FormulaC25 H24 O12
Molecular Weight516.45668000
MDL NumberMFCD22375481
Nikkaji NumberJ93.940D

Regulatory

Physical Properties

Assay 95.00 to 100.00
Food Chemicals Codex Listed No
Boiling Point 810.80 °C. @ 760.00 mm Hg (est)
Flash Point 527.00 °F. TCC ( 274.90 °C. ) (est)
logP (o/w) 0.890 (est)
Soluble in water, 720.5 mg/L @ 25 °C (est)

No sensory data available

Safety Information

Preferred SDSView
Oral/Parenteral ToxicityNot determined
Dermal ToxicityNot determined
Inhalation ToxicityNot determined

GHS Classification

['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']

Safety in Use

Categorynatural substances and extractives
Recommendation for isochlorogenic acid B usage levels up tonot for fragrance use.
Recommendation for isochlorogenic acid B flavor usage levels up tonot for flavor use.

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Potential Uses

None Found

Natural Occurrence

coffee coffee coffee arabica coffee bean PbMd coffee bean potato tuber

Synonyms

cyclohexanecarboxylic acid, 3,4-bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,5-dihydroxy-, (1S,3R,4R,5R)- cyclohexanecarboxylic acid, 3,4-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,5-dihydroxy-, (1S,3R,4R,5R)- 3,4- di-O-caffeoylquinic acid 4,5- di-O-caffeoylquinic acid 3,4- dicaffeoylquinic acid (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4- dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid (1S,3R,4R,5R)-3,4-bis{[(2E)-3-(3,4- dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxycyclohexanecarboxylic acid (1S,3R,4R,5R)-3,4-bis({[(2E)-3-(3,4- dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid quinic acid 3,4-di-O-caffeate PubMed: Identification and determination of major constituents in a traditional Chinese medicine compound recipe Xiongdankaiming tablet using HPLC-PDA/ESI-MS(n) and HPLC-UV/ELSD. PubMed: [A new method of calibration and positioning in quantitative analysis of multicomponents by single marker]. PubMed: Structure-activity differences of chlorogenic acid and its isomers on sensitization via intravenous exposure. PubMed: Hepatoprotective and antiviral properties of isochlorogenic acid A from Laggera alata against hepatitis B virus infection. PubMed: Antitumor activity and macrophage nitric oxide producing action of medicinal herb, Crassocephalum crepidioides. PubMed: Virtual screening and drug design for PDE-5 receptor from traditional Chinese medicine database. PubMed: Studies on chlorogenic Acid biosynthesis in sweet potato root tissue in special reference to the isolation of a chlorogenic Acid intermediate.