Shikimate-3-phosphate

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Systematic / IUPAC Name: (3R,4S,5R)-4,5-Dihydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid

ID: Reference7180

Other Names: 3-Phosphoshikimic acid;
Shikimic acid 3-phosphate;
(3R,4S,5R)-4,5-Dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid;
1-Cyclohexene-1-carboxylic acid, 4,5-dihydroxy-3-(phosphonooxy)-, (3R-(3α,4α,5β))-;
1-Cyclohexene-1-carboxylic acid, 4,5-dihydroxy-3-(phosphonooxy)-, (3R,4S,5R)-

Formula: C7H11O8P

Spectral Data

Shikimate-3-phosphate mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 119
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 12/14/2017 9:57:45 AM
View Mass Spec Data > >

Identificators

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
InChI Key QYOJSKGCWNAKGW-PBXRRBTRSA-N
Canonical SMILES C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)O
CAS
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Other Names 3-Phosphoshikimic acid;
Shikimic acid 3-phosphate;
(3R,4S,5R)-4,5-Dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid;
1-Cyclohexene-1-carboxylic acid, 4,5-dihydroxy-3-(phosphonooxy)-, (3R-(3α,4α,5β))-;
1-Cyclohexene-1-carboxylic acid, 4,5-dihydroxy-3-(phosphonooxy)-, (3R,4S,5R)-;
Rel-(3R,4S,5R)-4,5-dihydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid

In Other Databases

ChemSpider 108789
PubChem 121947
ChEBI CHEBI:17052
KEGG C03175
ChemIDPlus 063959455
ChEMBL CHEMBL95193