Shikimate-3-Phosphate
PubChem CID: 121947
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| Compound Synonyms | shikimate-3-phosphate, 63959-45-5, 3-phosphoshikimic acid, (3R,4S,5R)-4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid, Shikimate 3-phosphate, Shikimate 5-phosphate, CHEBI:17052, (3R,4S,5R)-4,5-dihydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid, rel-(3R,4S,5R)-4,5-dihydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid, Shikimic acid 3-phosphate, SCHEMBL67425, CHEMBL95193, DTXSID10981376, BDBM100283, S-3-P, DISCONTINUED. See S357026, DB04328, NS00069425, C03175, Q3604556, 3-Phosphoshikimic acid lithium salt, >=95.0% (HPLC), 4,5-dihydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid, (3R,4S,5R)-4,5-Dihydroxy-3-(phosphonooxy)cyclohex-1-enecarboxylic acid, 1-cyclohexene-1-carboxylic acid, 4,5-dihydroxy-3-(phosphonooxy)-, (3R,4S,5R)-, 1-Cyclohexene-1-carboxylic acid, 4,5-dihydroxy-3-(phosphonooxy)-, (3R-(3alpha,4alpha,5beta))- |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | QYOJSKGCWNAKGW-PBXRRBTRSA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3-phosphoshikimic Acid, S3P, Shikimate 3-phosphate, Shikimate 5-phosphate, Shikimate-3-phosphate, Shikimic acid-3-phosphate |
| Heavy Atom Count | 16.0 |
| Compound Name | Shikimate-3-Phosphate |
| Description | Shikimic acid 3-phosphate is a member of the class of compounds known as monoalkyl phosphates. Monoalkyl phosphates are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. Shikimic acid 3-phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). Shikimic acid 3-phosphate can be found in a number of food items such as date, hard wheat, common sage, and peppermint, which makes shikimic acid 3-phosphate a potential biomarker for the consumption of these food products. Shikimic acid 3-phosphate exists in E.coli (prokaryote) and yeast (eukaryote). |
| Exact Mass | 254.019 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.019 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 357.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 254.13 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,4S,5R)-4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O |
| Xlogp | -2.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C7H11O8P |
- 1. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all