Marvin 07271212302D 67 70 0 0 1 0 999 V2000 12.9641 -11.9574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3006 -11.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7030 -12.7399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6293 -11.9469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8781 -12.7335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1870 -15.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9266 -16.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4693 -16.3523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7582 -15.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0404 -16.3412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6443 -15.9568 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5107 -14.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7647 -15.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5171 -13.8777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 -13.8665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -13.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2413 -12.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1231 -11.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5300 -12.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 -11.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8123 -12.6345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1011 -12.2165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9588 -12.2388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6087 -12.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2587 -12.2647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7903 -11.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7774 -13.0702 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.4403 -11.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4273 -13.0831 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.7838 -12.2452 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.4337 -12.2581 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.8467 -11.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7506 -11.7087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3595 -12.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0921 -10.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0770 -11.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3531 -13.0903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9118 -11.0502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7883 -12.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0642 -13.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7819 -13.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5059 -11.8695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5037 -14.8164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1754 -14.3372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7520 -15.6031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8386 -14.8278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5769 -15.6104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1861 -13.4009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2611 -16.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5901 -17.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5804 -17.9097 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.5733 -18.8241 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.8250 -17.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6254 -14.5798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0561 -16.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4054 -17.9176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8112 -18.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6361 -18.6436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0419 -19.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6227 -20.0725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0554 -17.9331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8797 -17.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8668 -19.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3880 -13.3971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3555 -16.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0732 -15.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3491 -17.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 33 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 4 32 1 1 0 0 0 5 4 1 0 0 0 0 8 6 1 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 9 8 1 0 0 0 0 13 9 1 0 0 0 0 9 10 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 34 33 1 0 0 0 0 35 33 1 0 0 0 0 36 34 2 0 0 0 0 37 34 1 0 0 0 0 38 35 2 0 0 0 0 39 36 1 0 0 0 0 38 36 1 0 0 0 0 40 37 2 0 0 0 0 41 39 2 0 0 0 0 42 39 1 0 0 0 0 41 40 1 0 0 0 0 44 43 1 0 0 0 0 45 43 1 0 0 0 0 46 44 1 0 0 0 0 47 45 1 0 0 0 0 47 46 1 0 0 0 0 44 48 1 1 0 0 0 45 49 1 1 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 2 0 0 0 0 46 54 1 6 0 0 0 47 55 1 6 0 0 0 3 48 1 6 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 58 57 1 6 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 58 61 1 0 0 0 0 61 62 1 0 0 0 0 59 63 1 0 0 0 0 5 64 1 6 0 0 0 11 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 2 0 0 0 0 A 62 * A 63 * M CHG 3 27 -1 29 -1 52 -1 M END > CHEBI:65337 > acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA serine(3-) residue > An organic anionic group formed by deprotonation of the phosphate and diphosphate groups of acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA serine residue. > 3 > acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-coenzyme A serine(3-) residue; acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA serine residue > C31H46N8O22P3S > 1037.800 > 1037.21462 > -3 > CN[C@@H](COP([O-])(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(C)=O)O[C@H]2n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O)C(C)=O $$$$