ascr#28-CoA CDK 0207182330 75 78 0 0 0 0 0 0 0 0999 V2000 24.2199 -8.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2199 -7.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5055 -7.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7910 -7.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0765 -7.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3620 -7.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6476 -7.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9331 -7.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2186 -7.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5042 -7.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7897 -7.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0752 -7.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3607 -7.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6463 -7.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9318 -7.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2173 -7.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2173 -8.6938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5029 -7.4563 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.7884 -7.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0739 -7.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3595 -7.8688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6450 -7.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6450 -6.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9305 -7.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2160 -7.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5016 -7.8688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7871 -7.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7871 -6.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0726 -7.8688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0726 -8.6938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3582 -7.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9457 -8.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7707 -6.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6437 -7.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -7.4563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2147 -7.0438 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.8022 -7.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6272 -6.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5003 -6.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 -7.0438 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.1983 -7.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3733 -6.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0713 -7.4563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 -7.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6424 -7.4563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5562 -8.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2508 -8.4483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6633 -7.7338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4838 -7.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1113 -7.1207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2828 -6.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3303 -5.7617 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8823 -6.3748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 -5.1486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9434 -5.2097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 -9.2020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1739 -9.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7259 -10.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4796 -10.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 -10.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3195 -11.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9007 -10.0446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 -9.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0608 -8.8886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3933 -9.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9344 -7.4563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6489 -7.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3633 -7.4563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0778 -7.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7923 -7.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0778 -8.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7923 -9.1063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3633 -9.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6489 -8.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9344 -9.1063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 29 27 1 0 0 0 0 29 30 1 6 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 45 44 1 1 0 0 0 45 46 1 0 0 0 0 47 46 1 0 0 0 0 48 47 1 0 0 0 0 48 49 1 6 0 0 0 48 50 1 0 0 0 0 50 45 1 0 0 0 0 50 51 1 6 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 52 55 2 0 0 0 0 47 56 1 1 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 56 65 1 0 0 0 0 59 65 1 0 0 0 0 2 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 67 74 1 0 0 0 0 74 75 1 0 0 0 0 M END > CHEBI:139672 > ascr#28-CoA > CoA ester of ascr#28 > 2 > C43H76N7O21P3S > 1152.087 > 1151.40278 > 0 > CC(CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)OC4OC(C)C(O)CC4O > InChI=1S/C43H76N7O21P3S/c1-27(67-42-30(52)22-29(51)28(2)68-42)16-14-12-10-8-6-5-7-9-11-13-15-17-33(54)75-21-20-45-32(53)18-19-46-40(57)37(56)43(3,4)24-66-74(63,64)71-73(61,62)65-23-31-36(70-72(58,59)60)35(55)41(69-31)50-26-49-34-38(44)47-25-48-39(34)50/h25-31,35-37,41-42,51-52,55-56H,5-24H2,1-4H3,(H,45,53)(H,46,57)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/t27?,28?,29?,30?,31-,35-,36-,37+,41-,42?/m1/s1 > RRDVQYNRPDBKQP-QAUVGVQKSA-N $$$$