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Substance Name: Shikimic acid
RN: 138-59-0
UNII: 29MS2WI2NU
InChIKey: JXOHGGNKMLTUBP-HSUXUTPPSA-N
Note
- A tri-hydroxy cyclohexene carboxylic acid important in biosynthesis of so many compounds that the shikimate pathway is named after it.
Molecular Formula
- C7-H10-O5
Molecular Weight
- 174.151
- All
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Classification Codes
Classification Codes
- Mutation Data
- Natural Product
- Tumor Data
Superlist Classification Code
- Overall Carcinogenic Evaluation: Group 3
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Names and Synonyms
Name of Substance
- Shikimic acid
MeSH Heading
- Shikimic acid
Synonyms
- 1-Cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, (3R-(3alpha,4alpha,5beta))-
- 3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid
- 3alpha,4alpha,5beta-Trihydroxy-1-cyclohexene-1-carboxylic acid
- Bracken fern toxic component
- CCRIS 7681
- EC 205-334-2
- EINECS 205-334-2
- HSDB 3537
- NSC 59257
- Shikimate
- Shikimic acid
- UNII-29MS2WI2NU
Systematic Names
- (3R,4S,5R)-3,4,5-Trihydroxycyclohex-1-enecarboxylic acid
- 1-Cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, (3R-(3alpha,4alpha,5beta))- (9CI)
- Shikimic acid
Superlist Name
- Shikimic acid
Registry Numbers
CAS Registry Number
- 138-59-0
FDA UNII
- 29MS2WI2NU
System Generated Number
- 0000138590
Structure Descriptors
InChI
1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1InChIKey
JXOHGGNKMLTUBP-HSUXUTPPSA-NSmiles
C=1(C[C@H]([C@H](O)Toxicity
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1gm/kg (1000mg/kg) | Nature. Vol. 250, Pg. 348, 1974. |
Physical Properties
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Melting Point | 186 | deg C | EXP | |
| log P (octanol-water) | -1.340 | (none) | EST | |
| Water Solubility | 1.50E+05 | mg/L | 21 | EXP |
| Vapor Pressure | 5.00E-09 | mm Hg | 25 | EST |
| Henry's Law Constant | 2.69E-14 | atm-m3/mole | 25 | EST |
| Atmospheric OH Rate Constant | 6.14E-11 | cm3/molecule-sec | 25 | EST |
Physical property data is provided to ChemIDplus by SRC, Inc.