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137234-10-7 | 1-cyclohexene-1-carboxylic acid, 5-[(1-carboxyethenyl)oxy]-6-fluoro-4-hydroxy-3-(phosphonooxy)-, (3R,4S,5S,6R)-
CAS No: 137234-10-7 Catalog No: AG0012Z0 MDL No:
Product Description
Catalog Number:
AG0012Z0
Chemical Name:
1-cyclohexene-1-carboxylic acid, 5-[(1-carboxyethenyl)oxy]-6-fluoro-4-hydroxy-3-(phosphonooxy)-, (3R,4S,5S,6R)-
CAS Number:
137234-10-7
Molecular Formula:
C10H12FO10P
Molecular Weight:
342.1684
IUPAC Name:
(3R,4S,5S,6R)-5-(1-carboxyethenoxy)-6-fluoro-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
InChI:
InChI=1S/C10H12FO10P/c1-3(9(13)14)20-8-6(11)4(10(15)16)2-5(7(8)12)21-22(17,18)19/h2,5-8,12H,1H2,(H,13,14)(H,15,16)(H2,17,18,19)/t5-,6-,7-,8-/m1/s1
InChI Key:
AAIVYKPLWJPTEA-WCTZXXKLSA-N
SMILES:
O[C@@H]1[C@@H](C=C([C@H]([C@H]1OC(=C)C(=O)O)F)C(=O)O)OP(=O)(O)O
Properties
Complexity:
566
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
342.015g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
342.168g/mol
Monoisotopic Mass:
342.015g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
171A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.9
Literature
| Title | Journal |
|---|---|
| Studies with substrate and cofactor analogues provide evidence for a radical mechanism in the chorismate synthase reaction. | The Journal of biological chemistry 20001117 |
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