Name
Vanillic acid
CAS
121-34-6
HMDB ID
Synonyms
3-Methoxy-4-hydroxybenzoate
3-Methoxy-4-hydroxybenzoic acid
4-Hydroxy-3-methoxy-Benzoate
4-Hydroxy-3-methoxy-Benzoic acid
4-Hydroxy-3-methoxybenzoate
4-Hydroxy-3-methoxybenzoic acid
4-Hydroxy-m-Anisate
4-Hydroxy-m-Anisic acid
Acide vanillique
Protocatechuic acid 3-methyl ester
Vanillate
Vanillic acid
p-Vanillate
p-Vanillic acid
Molecular formula
C8H8O4
Average molecular weight
168.15
Monoisotopic mass of parent ion
168.0423
Verified Purity
99.6%
Solubility
N/A
Spectra
Chromatogram
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
Vanillic acid
Structure
SMILES
COC1=C(O)C=CC(=C1)C(O)=O
Description
Vanillic acid is a phenolic acid found in some forms of vanilla and many other plant extracts. It is a flavouring and scent agent that produces a pleasant, creamy odour. It is the intermediate product in the two-step bioconversion of ferulic acid to vanillin (J Biotechnol 1996;50(2-3):107-13). Vanillic acid, which is a chlorogenic acid, is an oxidized form of vanillin. It is also an intermediate in the production of vanillin from ferulic acid. Vanillic acid is a metabolic byproduct of caffeic acid and is often found in the urine of humans who have consumed coffee, chocolate, tea, and vanilla-flavoured confectionary. Vanillic acid selectively and specifically inhibits 5'nucleotidase activity (PMID: 16899266). Vanillic acid is a microbial metabolite found in Amycolatopsis, Delftia, and Pseudomonas (PMID: 11152072, 10543794, 11728709, 9579070).
Physical Properties
State
Solid
Experimental Properties
Property
Value
Reference
Melting Point
211.5 °C
Boiling Point
353.43 °C. @ 760.00 mm Hg (est)
The Good Scents Company Information System
Water Solubility
1.5 mg/mL at 14 °C
YALKOWSKY,SH & DANNENFELSER,RM (1992)
LogP
1.43
HANSCH,C ET AL. (1995)
Biological Properties
Cellular Locations
Cytoplasm
Biospecimen Locations
Blood
Feces
Saliva
Urine
Tissue Locations
N/A
Normal Concentrations
Biospecimen
Status
Value
Age
Sex
Condition
Reference
Details
Blood
Detected and Quantified
4.8 (2.0-8.1) uM
Adult (>18 years old)
Both
Normal
Blood
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 414
Blood
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 414
Blood
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 414
Blood
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 414
Blood
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 414
Blood
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 414
Blood
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 414
Blood
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 414
Blood
Detected and Quantified
0.272 +/- 0.036 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
0.248 +/- 0.026 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
0.295 +/- 0.036 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
0.314 +/- 0.043 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
0.255 +/- 0.024 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
0.245 +/- 0.027 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
0.229 +/- 0.024 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
0.901 +/- 0.71 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
0.099-8.712 uM
Adult (>18 years old)
Both
Normal
Blood
Detected but not Quantified
Adult (>18 years old)
Both
Normal
Feces
Detected and Quantified
5.828 +/- 3.0925 nmol/g wet feces
Adult (>18 years old)
Both
Normal
Feces
Detected and Quantified
6.423 +/- 13.857 nmol/g wet feces
Adult (>18 years old)
Both
Normal
Feces
Detected and Quantified
6.542 nmol/g wet feces
Adult (>18 years old)
Both
Normal
Feces
Detected and Quantified
6.661 +/- 4.996 nmol/g wet feces
Adult (>18 years old)
Both
Normal
Feces
Detected but not Quantified
Not Specified
Both
Normal
Feces
Detected but not Quantified
Adult (>18 years old)
Both
Normal
Feces
Detected but not Quantified
Adult (>18 years old)
Both
Normal
Feces
Detected and Quantified
2.878 (2.290-4.805) nmol/g wet feces
Adult (>18 years old)
Both
Normal
Feces
Detected but not Quantified
Adult (>18 years old)
Both
Normal
Saliva
Detected but not Quantified
Adult (>18 years old)
Male
Normal
Saliva
Detected but not Quantified
Adult (>18 years old)
Male
Normal
Saliva
Detected but not Quantified
Adult (>18 years old)
Male
Normal
Saliva
Detected but not Quantified
Adult (>18 years old)
Male
Normal
Saliva
Detected but not Quantified
Adult (>18 years old)
Male
Normal
Saliva
Detected but not Quantified
Adult (>18 years old)
Male
Normal
Saliva
Detected but not Quantified
Adult (>18 years old)
Male
Normal
Saliva
Detected but not Quantified
Adult (>18 years old)
Male
Normal
Saliva
Detected but not Quantified
Adult (>18 years old)
Male
Normal
Saliva
Detected but not Quantified
Adult (>18 years old)
Male
Normal
Urine
Detected and Quantified
1.0 (0.0-2.5) umol/mmol creatinine
Adult (>18 years old)
Not Specified
Normal
Urine
Detected and Quantified
11.2 +/- 3.2 umol/mmol creatinine
Adult (>18 years old)
Both
Normal
Urine
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 414
Urine
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 414
Urine
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 414
Urine
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 414
Urine
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 414
Urine
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 414
Urine
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 414
Urine
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 414
Urine
Detected and Quantified
1.6 (0.6-3.3) umol/mmol creatinine
Adult (>18 years old)
Both
Normal
Urine
Detected and Quantified
0.574 +/- 0.184 umol/mmol creatinine
Adult (>18 years old)
Male
Normal
Urine
Detected and Quantified
0.596 +/- 0.131 umol/mmol creatinine
Adult (>18 years old)
Male
Normal
Urine
Detected and Quantified
0.855 +/- 0.512 umol/mmol creatinine
Adult (>18 years old)
Male
Normal
Urine
Detected and Quantified
6.991 +/- 3.942 umol/mmol creatinine
Children (1 - 13 years old)
Not Specified
Normal
Urine
Detected and Quantified
2.43 umol/mmol creatinine
Adult (>18 years old)
Both
Normal
Urine
Detected and Quantified
0.0750-19.200 umol/mmol creatinine
Adult (>18 years old)
Both
Normal
Urine
Detected but not Quantified
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
Feces
Detected but not Quantified
Adult (>18 years old)
Both
Colorectal cancer
Urine
Detected but not Quantified
Adult (>18 years old)
Both
Hypertension (mild)
Urine
Detected but not Quantified
Adult (>18 years old)
Both
Hypertension (mild)
Urine
Detected and Quantified
3.45 +/- 1.002 umol/mmol creatinine
Children (1 - 13 years old)
Not Specified
Eosinophilic esophagitis
Spectra
Type
Description
View
Predicted GC-MS
splash10-0g4i-1900000000-851f4a1738be8dd91d47
Predicted GC-MS
splash10-00dj-7390000000-18c5f822b380ea00aa26
Predicted GC-MS
Predicted GC-MS
Predicted GC-MS
Predicted GC-MS
Predicted GC-MS
Predicted GC-MS
Predicted LC-MS/MS
splash10-014i-0900000000-342964fa3647815dd1d2
Predicted LC-MS/MS
splash10-0uxr-0900000000-f16c365899f9d95733d3
Predicted LC-MS/MS
splash10-0zfs-5900000000-e5593db0a935e1534bc6
Predicted LC-MS/MS
splash10-014i-0900000000-6a1a2db582acd95348ea
Predicted LC-MS/MS
splash10-0600-0900000000-eda6cfe601d63ed00f8d
Predicted LC-MS/MS
splash10-0a4i-6900000000-b2c1e3f6b255e94a10af
Pathways
Name
SMPDB / Pathwhiz
KEGG
None available