bkos#30-CoA CDK 0207182330 77 80 0 0 0 0 0 0 0 0999 V2000 25.4306 2.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1451 2.5041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.8595 2.9166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5740 2.5041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.2885 2.9166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0030 2.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7174 2.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4319 2.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1464 2.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8608 2.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5753 2.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2898 2.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0042 2.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7187 2.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4332 2.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1477 2.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8621 2.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5766 2.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2911 2.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0055 2.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0055 1.6791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.7200 2.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.4345 2.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.4345 1.6791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.1490 2.9166 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 41.8634 2.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.5779 2.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.2924 2.5041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.0068 2.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.0068 3.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.7213 2.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.4358 2.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.1503 2.5041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.8647 2.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.8647 3.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.5792 2.5041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 47.5792 1.6791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.2937 2.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.8812 3.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7062 2.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0081 3.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7226 2.9166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.4371 3.3291 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 50.0246 4.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.8496 2.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.1516 3.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.8660 3.3291 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 52.2785 4.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.4535 2.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.5805 2.9166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.2950 3.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.0094 2.9166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 54.7631 3.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.3151 2.6391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 54.9026 1.9246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 55.2382 1.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.0957 2.0961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 53.4826 1.5441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.6980 1.7990 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 52.9529 2.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.4430 1.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.9133 2.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.1356 2.7253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.5481 3.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.3551 3.2682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.4413 2.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.1088 1.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.8624 2.2984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.0225 1.1424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.2689 0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.6014 1.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.6877 2.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5740 1.6791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.2885 1.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8595 1.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1451 1.6791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.4306 1.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 1 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 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 36 34 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 52 51 1 1 0 0 0 52 53 1 0 0 0 0 54 53 1 0 0 0 0 55 54 1 0 0 0 0 55 56 1 6 0 0 0 55 57 1 0 0 0 0 57 52 1 0 0 0 0 57 58 1 6 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 59 62 2 0 0 0 0 54 63 1 1 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 63 72 1 0 0 0 0 66 72 1 0 0 0 0 4 73 1 0 0 0 0 73 74 1 6 0 0 0 73 75 1 0 0 0 0 76 75 1 0 0 0 0 2 76 1 0 0 0 0 76 77 1 1 0 0 0 M END > CHEBI:139942 > bkos#30-CoA > CoA ester of bkos#30 > 2 > C44H76N7O22P3S > 1180.097 > 1179.39770 > 0 > C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O > InChI=1S/C44H76N7O22P3S/c1-28-30(53)23-31(54)43(70-28)67-20-15-13-11-9-7-5-4-6-8-10-12-14-16-29(52)22-34(56)77-21-19-46-33(55)17-18-47-41(59)38(58)44(2,3)25-69-76(65,66)73-75(63,64)68-24-32-37(72-74(60,61)62)36(57)42(71-32)51-27-50-35-39(45)48-26-49-40(35)51/h26-28,30-32,36-38,42-43,53-54,57-58H,4-25H2,1-3H3,(H,46,55)(H,47,59)(H,63,64)(H,65,66)(H2,45,48,49)(H2,60,61,62)/t28-,30+,31+,32+,36+,37+,38-,42+,43+/m0/s1 > DCFYDWXLOJZNMV-XVZYYBCOSA-N $$$$