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isochlorogenic acid B
quinic acid 3,4-di-O-caffeate

Supplier Sponsors

Name:(1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
CAS Number: 14534-61-3Picture of molecule3D/inchi
FDA UNII: Search
Nikkaji Web:J93.940D
MDL:MFCD22375481
XlogP3-AA:1.50 (est)
Molecular Weight:516.45668000
Formula:C25 H24 O12
BioActivity Summary:listing
NMR Predictor:Predict (works with chrome, Edge or firefox)
Category:natural substances and extractives
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
 
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)
 
Organoleptic Properties:
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Alfa Biotechnology
For experimental / research use only.
3,4-Dicaffeoylquinic acid 98%
BOC Sciences
For experimental / research use only.
Isochlorogenic acid B >98%
Odor: characteristic
Use: Isochlorogenic acid B is a reference substance of a common phytochemical found in Echinacea (Echinacea sp.). It has antiviral activity and shows activity against respiratory syncyntial virus (RSV).
Coompo
For experimental / research use only.
isoChlorogenic Acid B from Plants ≥98%
Santa Cruz Biotechnology
For experimental / research use only.
3,4-Di-O-Caffeoylquinic Acid
Sigma-Aldrich: Sigma
For experimental / research use only.
3,4-Di-O-caffeoylquinic acid ≥90% (LC/MS-ELSD)
sds
 
Safety Information:
Preferred SDS: View
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category:
natural substances and extractives
Recommendation for isochlorogenic acid B usage levels up to:
 not for fragrance use.
 
Recommendation for isochlorogenic acid B flavor usage levels up to:
 not for flavor use.
 
Safety References:
EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :5281780
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
(1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
Chemidplus:0014534613
 
References:
 (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):5281780
Pubchem (sid):135110602
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
CHEBI:View
CHEMBL:View
KEGG (GenomeNet):C10468
HMDB (The Human Metabolome Database):HMDB30705
FooDB:FDB002629
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View
 
Potential Blenders and core components note
None Found
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 coffee
Search Trop Picture
 coffee
Search Trop Picture
 coffee arabica coffee bean
PbMd Search Trop Picture
 coffee bean
Search Trop Picture
 potato tuber
Search Trop Picture
 
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
 

Articles:

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.
 
Notes:
Isol. from coffee and maté Isol. from coffee, Brazilian propolis and maté
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