Marvin 04281115502D 55 57 0 0 1 0 999 V2000 12.8831 -2.6376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2157 -2.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6282 -3.4222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5482 -2.6376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8032 -3.4222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1131 -4.0897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1374 -6.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 -7.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -7.0911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 -6.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 -7.0911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4513 -5.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 -5.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4513 -4.6161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0224 -4.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7368 -4.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1658 -3.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -2.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4513 -2.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8638 -2.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7368 -3.3785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0223 -2.9660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 -2.9660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5302 -2.9660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1802 -2.9660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7052 -2.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7052 -3.7910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3552 -2.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3552 -3.7910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7052 -2.9660 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.3552 -2.9660 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.7636 -2.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3182 -4.0897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4932 -4.9147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1432 -4.9147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3182 -4.9147 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.3182 -5.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6677 -2.3827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2809 -2.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0033 -1.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9953 -2.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2809 -3.7597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8238 -1.7152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7098 -2.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9954 -4.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7098 -3.7596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4242 -2.5221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -6.6786 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3092 -7.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3092 -7.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0236 -6.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7381 -7.0911 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.4526 -6.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3256 -7.8056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1506 -7.8056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 6 0 0 0 4 32 1 1 0 0 0 5 4 1 0 0 0 0 5 33 1 6 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 8 48 1 0 0 0 0 10 9 1 0 0 0 0 13 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 19 17 1 0 0 0 0 17 23 1 0 0 0 0 19 18 1 0 0 0 0 21 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 23 30 1 0 0 0 0 30 24 1 0 0 0 0 24 31 1 0 0 0 0 31 25 1 0 0 0 0 32 25 1 0 0 0 0 30 26 2 0 0 0 0 30 27 1 0 0 0 0 31 28 2 0 0 0 0 31 29 1 0 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 36 37 2 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 1 0 0 0 0 43 41 1 0 0 0 0 45 42 2 0 0 0 0 46 44 2 0 0 0 0 47 44 1 0 0 0 0 46 45 1 0 0 0 0 48 50 1 0 0 0 0 50 49 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 55 52 2 0 0 0 0 M END > CHEBI:61992 > sulfoacetyl-CoA > An acyl-CoA that results from the formal condensation of the thiol group of Co-A with the carboxylic acid group of sulfoacetic acid. > 3 > sulfoacetyl-coenzyme-A > 3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(sulfoacetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate) > C23H38N7O20P3S2 > 889.63400 > 889.08259 > 0 > CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CS(O)(=O)=O > InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/t12-,16-,17-,18+,22-/m1/s1 > LFBBBBRKKCUFRH-GRFIIANRSA-N > CPD-12645 > 20693281 $$$$