Marvin 07070612032D 12 12 0 0 1 0 999 V2000 0.0000 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -0.6187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 1.8562 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7145 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 6 0 0 0 6 11 1 1 0 0 0 9 12 1 1 0 0 0 6 9 1 0 0 0 0 M CHG 1 7 -1 M END > CHEBI:36208 > shikimate > A cyclohexenecarboxylate that is the conjugate base of shikimic acid. > 3 > CHEBI:15083; CHEBI:26663 > shikimate > (3R,4S,5R)--3,4,5-trihydroxycyclohex-1-ene-1-carboxylate > C7H9O5 > 173.14336 > 173.04555 > -1 > O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C([O-])=O > 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)/p-1/t4-,5-,6-/m1/s1 > JXOHGGNKMLTUBP-HSUXUTPPSA-M $$$$