2922-42-1
Product Name:
(-)-3-DEHYDROSHIKIMIC ACID
Formula:
C7H8O5
Synonyms:
(4S,5R)-(−)-4,5-Dihydroxy-3-oxo-1-cyclohexene-1-carboxylic acid;3-DHS;5-Dehydroshikimic acid
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Collision Cross Section | 132.73 Ų [M+H]+ [CCS Type: DT, Method: stepped-field] |
|---|
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H319:Serious eye damage/eye irritation |
| Precautionary Statement Codes |
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
COMPUTED DESCRIPTORS
| Molecular Weight | 172.13 g/mol |
|---|---|
| XLogP3 | -1.4 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 172.03717335 g/mol |
| Monoisotopic Mass | 172.03717335 g/mol |
| Topological Polar Surface Area | 94.8 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 255 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
3-dehydroshikimic acid is a 4-oxo monocarboxylic acid that is shikimic acid in which the allylic hydroxy group has been oxidised to the corresponding keto group. It has a role as a plant metabolite. It is a 4-oxo monocarboxylic acid, a 4-hydroxy monocarboxylic acid, a 5-hydroxy monocarboxylic acid, an alpha,beta-unsaturated monocarboxylic acid and a secondary alpha-hydroxy ketone. It is functionally related to a shikimic acid. It is a conjugate acid of a 3-dehydroshikimate.