Name
Chlorogenic acid
CAS
327-97-9
HMDB ID
Synonyms
3-(3,4-Dihydroxycinnamoyl)quinate
3-(3,4-Dihydroxycinnamoyl)quinic acid
3-Caffeoylquinate
3-Caffeoylquinic acid
3-O-Caffeoylquinic acid
3-trans-Caffeoylquinic acid
Chlorogenate
Chlorogenic acid
Heriguard
Hlorogenate
Hlorogenic acid
Molecular formula
C16H18O9
Average molecular weight
354.31
Monoisotopic mass of parent ion
354.0951
Verified Purity
≥95%
Solubility
N/A
Spectra
Chromatogram
N/A
Find the volume
mg
g/mol
mM
Find the weight
mM
g/mol
mL
Find the concentration
g/mol
mL
mg
(%)
Chloroform
100
80
60
40
20
0
0
20
40
60
80
100
MeOH
(%)
(%)
H2O
100
80
60
40
20
0
0
20
40
60
80
100
MeOH
(%)
(%)
H2O
100
80
60
40
20
0
0
20
40
60
80
100
DMSO
(%)
H2O (pH)
9
8
7
6
5
4
3
Information
Version
5.0
Status
Detected but not Quantified
HMDB Name
Chlorogenic acid
Structure
SMILES
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O
Description
Chlorogenic acid is an ester of caffeic acid and quinic acid. Chlorogenic acid is the major polyphenolic compound in coffee, isolated from the leaves and fruits of dicotyledonous plants. This compound, long known as an antioxidant, also slows the release of glucose into the bloodstream after a meal. Coffee is a complex mixture of chemicals that provides significant amounts of chlorogenic acid. The chlorogenic acid content of a 200 ml (7-oz) cup of coffee has been reported to range from 70-350 mg, which would provide about 35-175 mg of caffeic acid. The results of epidemiological research suggest that coffee consumption may help prevent several chronic diseases, including type 2 diabetes mellitus, Parkinson's disease and liver disease (cirrhosis and hepatocellular carcinoma). Most prospective cohort studies have not found coffee consumption to be associated with significantly increased cardiovascular disease risk. However, coffee consumption is associated with increases in several cardiovascular disease risk factors, including blood pressure and plasma homocysteine. At present, there is little evidence that coffee consumption increases the risk of cancer. (PMID:16507475, 17368041).
Physical Properties
State
Solid
Experimental Properties
Property
Value
Reference
Melting Point
205 - 209 °C
Boiling Point
664.95 °C. @ 760.00 mm Hg (est)
The Good Scents Company Information System
Water Solubility
40.0 mg/mL at 25 °C
LogP
-0.356 (est)
The Good Scents Company Information System
Biological Properties
Cellular Locations
Cytoplasm
Biospecimen Locations
Blood
Urine
Tissue Locations
Bladder
Fibroblasts
Normal Concentrations
Biospecimen
Status
Value
Age
Sex
Condition
Reference
Details
Blood
Detected and Quantified
0.040 (0.010-0.030) uM
Adult (>18 years old)
Both
Normal
Blood
Detected but not Quantified
Adult (>18 years old)
Both
Normal
Urine
Detected and Quantified
0.35 +/- 0.13 umol/mmol creatinine
Adult (>18 years old)
Both
Normal
Urine
Detected and Quantified
0.012 +/- 0.0078 umol/mmol creatinine
Adult (>18 years old)
Both
Normal
Urine
Detected and Quantified
0.0014 +/- 0.0029 umol/mmol creatinine
Adult (>18 years old)
Both
Normal
Urine
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 467
Urine
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 467
Urine
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 467
Urine
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 467
Urine
Detected but not Quantified
Adult (>18 years old)
Both
Normal
Urine
Detected and Quantified
0.280 +/- 0.520 umol/mmol creatinine
Adult (>18 years old)
Both
Normal
Urine
Detected and Quantified
0.660 +/- 0.680 umol/mmol creatinine
Adult (>18 years old)
Both
Normal
Urine
Detected but not Quantified
Adult (>18 years old)
Both
Normal
Abnormal Concentrations
Biospecimen
Status
Value
Age
Sex
Condition
Reference
Details
None available
Spectra
Type
Description
View
Predicted GC-MS
splash10-000l-9424000000-5a5e7a151673f74acf94
Predicted GC-MS
splash10-004i-3322039000-dccdea510eeadb723d61
Predicted GC-MS
Predicted LC-MS/MS
splash10-0a4i-0918000000-3ee17b66f5461b5349a2
Predicted LC-MS/MS
splash10-03g3-0902000000-adb0080c997613268656
Predicted LC-MS/MS
splash10-004j-1900000000-837dabfad86490278224
Predicted LC-MS/MS
splash10-0zfu-0519000000-d321b79970ee8839fc24
Predicted LC-MS/MS
splash10-06vm-1922000000-410b2ca167dfdb9d0a54
Predicted LC-MS/MS
splash10-0002-0900000000-090aec697972e64791aa
Pathways
Name
SMPDB / Pathwhiz
KEGG
None available