CDK 2/12/10,15:27 31 33 0 0 0 0 0 0 0 0999 V2000 2.4350 1.0263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 -0.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 1.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 1.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 0.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6549 2.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9278 0.8710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 2.3518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8255 -1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 -1.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 -0.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9392 2.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -1.7951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2196 -0.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 2.1170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9429 3.3515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -2.6169 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0452 -0.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -3.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 -2.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 -2.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 -0.0985 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6925 -0.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 -0.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 0.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5144 -0.0985 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5144 -0.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3399 -0.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5144 0.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 6 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 6 0 0 0 12 16 1 1 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 2 0 0 0 0 7 9 1 0 0 0 0 10 12 1 0 0 0 0 14 17 1 0 0 0 0 M CHG 1 21 -1 M CHG 1 22 -1 M CHG 1 26 -1 M CHG 1 29 -1 M END > CHEBI:58339 > 3'-phosphonato-5'-adenylyl sulfate(4-) > A quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate and sufate groups of 3'-phosphonato-5'-adenylyl sulfate; major species at pH 7.3. > 3 > PAPS(4-); PAPS tetraanion; PAPS; 3'-phosphonatoadenosine 5'-phosphosulfate(4-); 3'-phosphonatoadenosine 5'-phosphosulfate tetraanion; 3'-phosphonatoadenosine 5'-phosphosulfate; 3'-phosphonato-5'-adenylyl sulfate tetraanion; 3'-phosphonato-5'-adenylyl sulfate; 3'-phosphoadenylyl sulfate > 3'-O-phosphonato-5'-O-[(sulfonatooxy)phosphinato]adenosine > C10H11N5O13P2S > 503.23300 > 502.95712 > -4 > Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](OP([O-])([O-])=O)[C@H]1O > InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-4/t4-,6-,7-,10-/m1/s1 > GACDQMDRPRGCTN-KQYNXXCUSA-J > 8173805 $$$$