Name
3,4,5-Trimethoxycinnamic acid
CAS
90-50-6
HMDB ID
Synonyms
3,4,5-Trimethoxy cinnamate
3,4,5-Trimethoxy cinnamic acid
3,4,5-Trimethoxycinnamate
3,4,5-Trimethoxyphenylacrylate
3,4,5-Trimethoxyphenylacrylic acid
O-Methylsinapate
O-Methylsinapic acid
Molecular formula
C12H14O5
Average molecular weight
238.24
Monoisotopic mass of parent ion
238.0841
Verified Purity
>99.9%
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
3,4,5-Trimethoxycinnamic acid
Structure
SMILES
COC1=CC(\C=C\C(O)=O)=CC(OC)=C1OC
Description
3, 4, 5-trimethoxycinnamic acid is a methoxycinnamic acid with three methoxy substituents at the 3-, 4- and 5-positions. It has a role as an allergen. It is a conjugate acid of a 3,4,5-trimethoxycinnamate. 3, 4, 5-Trimethoxycinnamic acid is an organic acid found in normal human urine (PMID:6992730, 6511847). Trimethoxycinnamate is a natural aromatic ester from Piper longum that inhibits expression of cell adhesion molecules on endothelial cells (TNF- -induced expression of intercellular adhesion molecule-1 (ICAM-1) and E-Selectin and vascular adhesion molecules-1 (VCAM-1)), without being toxic to endothelial cells. (PMID:16313198).
Physical Properties
State
Solid
Experimental Properties
Property
Value
Reference
Melting Point
126 - 128 °C
Boiling Point
396.39 °C. @ 760.00 mm Hg (est)
The Good Scents Company Information System
Water Solubility
3040.0 mg/L @ 25 °C (est)
The Good Scents Company Information System
LogP
2.001 (est)
The Good Scents Company Information System
Biological Properties
Cellular Locations
N/A
Biospecimen Locations
Urine
Tissue Locations
N/A
Normal Concentrations
Biospecimen
Status
Value
Age
Sex
Condition
Reference
Details
Urine
Detected and Quantified
0.046 +/- 0.009 umol/mmol creatinine
Adult (>18 years old)
Male
Normal
Abnormal Concentrations
Biospecimen
Status
Value
Age
Sex
Condition
Reference
Details
None available
Spectra
Type
Description
View
Predicted GC-MS
splash10-00dl-1690000000-4bdc2e168c37e0d8c46e
Predicted GC-MS
splash10-00dm-7390000000-279ac79fde7a9d1eb827
Predicted GC-MS
Predicted LC-MS/MS
splash10-00di-0190000000-f80ae28c9584a754308f
Predicted LC-MS/MS
splash10-00dl-1980000000-6202f47e101d4e1eb445
Predicted LC-MS/MS
splash10-01tc-4900000000-467e437210b7102853bc
Predicted LC-MS/MS
splash10-000i-0190000000-43a9af4188e370a734b8
Predicted LC-MS/MS
splash10-00kr-0590000000-cc97b3e7c9a32a9bebd2
Predicted LC-MS/MS
splash10-03dm-1900000000-e915c52fc0eac0cfe2b9
Pathways
Name
SMPDB / Pathwhiz
KEGG
None available