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isochlorogenic acid

natural substances and extractives
2D:
3D:
CAS Number: 534-61-2
ECHA EC Number: 208-603-2
FDA UNII: 178AQM8R56
Category: natural substances and extractives
IUPAC Name: isochlorogenic acid
InChI : InChI=1/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
Std.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-BMNNCGMMBK
Std.InChIKey: CWVRJTMFETXNAD-BMNNCGMMSA-N
SMILES : O=C(O)[C@]2(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C2
Molar Refractivity : 82.03 ± 0.4 cm3 (est)
Parachor : 681.7 ± 6.0 cm3 (est)
Index of Refraction : 1.690 ± 0.03 (est)
Surface Tension : 101.9 ± 5.0 dyne/cm (est)
Density : 1.65 ± 0.1 g/cm3 (est)
Polarizability : 32.52 ± 0.5 10-24cm3 (est)

US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:

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PubMed:Search
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Physical Properties:

Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Boiling Point: 664.95 °C. @ 760.00 mm Hg (est)
Acid Value: 2.00 max. KOH/g
Saponification Value:74.00 to 82.00
Flash Point: 474.00 °F. TCC ( 245.50 °C. ) (est)
logP (o/w): -0.356 (est)
Soluble in:
water, 4.047e+005 mg/L @ 25 °C (est)

Cosmetic Information:

None found

Suppliers:

None found

Safety Information:

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 usage levels up to:
not for fragrance use.
Recommendation for isochlorogenic acid 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 :6436237
National Institute of Allergy and Infectious Diseases:Data
(1S,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Chemidplus:0000534612
RTECS:GU8480000 for cas# 534-61-2

References:

(1S,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):6436237
Pubchem (sid):135030522

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
HMDB (The Human Metabolome Database):Search
FooDB:FDB004038
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View

Potential Blenders and core components :

None Found

Potential Uses:

None Found

Occurrence (nature, food, other):

apple plant
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bilberry fruit
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bilberry leaf
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burdock leaf
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carrot leaf
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cherry sour cherry fruit
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chicory plant
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chicory root
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coffee bean
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date palm fruit
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grape fruit
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leek wild leek plant
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peanut nut
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peppermint shoot
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plum fruit
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potato sweet potato root
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quince fruit
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sunflower plant
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thyme shoot
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wheat seed
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Synonyms:

cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4S,5R)-
(1S-(1alpha,3beta,4beta,5alpha))-3-((3-(3,4-dihydroxyphenyl)-1-oxoallyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid
(1S,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid

Articles:

PubMed:Antiatopic Dermatitis Effect of Artemisia iwayomogi in Dust Mice Extract-Sensitized Nc/Nga Mice.
PubMed:Artemisia capillaris inhibits atopic dermatitis-like skin lesions in Dermatophagoides farinae-sensitized Nc/Nga mice.
PubMed:Caffeoylquinic Acids in Centella asiatica Protect against Amyloid-β Toxicity.
PubMed:Reversed-phase ultra-high-performance liquid chromatography coupled to electrospray ionization-quadrupole-time-of-flight mass spectrometry as a powerful tool for metabolic profiling of vegetables: Lactuca sativa as an example of its application.
PubMed:Simultaneous RP-HPLC-DAD separation, and determination of flavonoids and phenolic acids in Plantago L. species.
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:Isolation of phenolic compounds from iceberg lettuce and impact on enzymatic browning.
PubMed:[A new method of calibration and positioning in quantitative analysis of multicomponents by single marker].
PubMed:Simultaneous determination of flavonoids, isochlorogenic acids and triterpenoids in Ilex hainanensis Using high performance liquid chromatography coupled with diode array and evaporative light scattering detection.
PubMed:Structure-activity differences of chlorogenic acid and its isomers on sensitization via intravenous exposure.
PubMed:[Molecular docking of chlorogenic acid, 3,4-di-O-caffeoylquinic acid and 3,5-di-O-caffeoylquinic acid with human serum albumin].
PubMed:Hepatoprotective and antiviral properties of isochlorogenic acid A from Laggera alata against hepatitis B virus infection.
PubMed:Protective Properties of Laggera alata Extract and its Principle Components Against d-Galactosamine-Injured Hepatocytes.
PubMed:[Simultaneous determination of 6 active components in Chrysanthemum morifolium by HPLC].
PubMed:Antitumor activity and macrophage nitric oxide producing action of medicinal herb, Crassocephalum crepidioides.
PubMed:Analysis of marker compounds with anti-platelet aggregation effects in Mailuoning injection using platelet binding assay combined with HPLC-DAD-ESI-MS and solid-phase extraction technique.
PubMed:Antineurodegenerative effect of phenolic extracts and caffeic acid derivatives in romaine lettuce on neuron-like PC-12 cells.
PubMed:Virtual screening and drug design for PDE-5 receptor from traditional Chinese medicine database.
PubMed:Two new flavonoids from Centella asiatica (Linn.).
PubMed:Glycosyltransferase efficiently controls phenylpropanoid pathway.
PubMed:Screening and identification of multi-component in Qingkailing injection using combination of liquid chromatography/time-of-flight mass spectrometry and liquid chromatography/ion trap mass spectrometry.
PubMed:Effect of different phenolic compounds on alpha-amylase activity: screening by microplate-reader based kinetic assay.
PubMed:Ozonated water extends the shelf life of fresh-cut lettuce.
PubMed:Effect of different washing procedures on phenolic metabolism of shredded, packaged iceberg lettuce during storage.
PubMed:[Influence of drug compatibility on extractive retes of chlorogenic acid and isochlorogenic acid in simiaoyonglan tang decoction].
PubMed:Chemical characterization and biological activity of Macfadyena unguis-cati (Bignoniaceae).
PubMed:[Polyphenolic substances of Cynara scolymus L. leaves].
PubMed:Hepatoprotective activity of polyphenolic compounds from Cynara scolymus against CCl4 toxicity in isolated rat hepatocytes.
PubMed:Flavonoids as antioxidants evaluated by in vitro and in situ liver chemiluminescence.
PubMed:[A new activated metabolic intermediate of aromatic carboxylic acid--carboxylic acid glucose ester].
PubMed:Antioxidative components of sweet potatoes.
PubMed:Induction of phenylalanine ammonia-lyase and increase in phenolics in lettuce leaves in relation to the development of russet spotting caused by ethylene.
PubMed:Studies on chlorogenic Acid biosynthesis in sweet potato root tissue in special reference to the isolation of a chlorogenic Acid intermediate.
PubMed:Turnover and metabolism of chlorogenic Acid in xanthium leaves and potato tubers.
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