bhos#24-CoA(4-) CDK 0207182330 74 77 0 0 0 0 0 0 0 0999 V2000 14.8435 -19.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5580 -20.2496 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2724 -19.8371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9869 -20.2496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.7014 -19.8371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4159 -20.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1303 -19.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8448 -20.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5593 -19.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2737 -20.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9882 -19.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7027 -20.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4172 -19.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1316 -20.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8461 -19.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5606 -20.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2750 -19.8371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.2750 -19.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9895 -20.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7040 -19.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7040 -19.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4184 -20.2496 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 29.1329 -19.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8474 -20.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5619 -19.8371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2763 -20.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2763 -21.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9908 -19.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7053 -20.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4197 -19.8371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1342 -20.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1342 -21.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8487 -19.8371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.8487 -19.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.5632 -20.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9757 -19.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1507 -20.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2776 -20.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9921 -20.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.7066 -20.6621 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 38.1191 -19.9477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.2941 -21.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.4210 -21.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.1355 -20.6621 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 38.7230 -19.9477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.5480 -21.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.8500 -20.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.5645 -20.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.2789 -20.2496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 41.3652 -19.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.1721 -19.2576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 42.5846 -19.9721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 43.4051 -20.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.0326 -20.5852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 42.2041 -21.3922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.5910 -21.9442 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 41.0390 -21.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.1431 -22.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.9779 -22.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.5077 -18.5039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.0952 -17.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.6472 -17.1764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.4009 -17.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.1546 -17.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2408 -16.3559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.8220 -17.6613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.7358 -18.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.9821 -18.8173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.3147 -18.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9869 -21.0746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7014 -21.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2724 -21.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5580 -21.0746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8435 -21.4871 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 17 16 1 0 0 0 0 17 18 1 1 0 0 0 17 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 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 33 31 1 0 0 0 0 33 34 1 6 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 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 44 45 1 0 0 0 0 44 46 2 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 49 48 1 1 0 0 0 49 50 1 0 0 0 0 51 50 1 0 0 0 0 52 51 1 0 0 0 0 52 53 1 6 0 0 0 52 54 1 0 0 0 0 54 49 1 0 0 0 0 54 55 1 6 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 2 0 0 0 0 51 60 1 1 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 60 69 1 0 0 0 0 63 69 1 0 0 0 0 4 70 1 0 0 0 0 70 71 1 6 0 0 0 70 72 1 0 0 0 0 73 72 1 0 0 0 0 2 73 1 0 0 0 0 73 74 1 1 0 0 0 M CHG 1 41 -1 M CHG 1 45 -1 M CHG 1 57 -1 M CHG 1 58 -1 M END > CHEBI:139801 > bhos#24-CoA(4-) > Conjugate base of bhos#24-CoA > 2 > C41H68N7O22P3S > 1136.001 > 1135.33729 > -4 > C[C@@H]1O[C@@H](OCCCCCCCCCCC[C@@H](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/C41H72N7O22P3S/c1-25-27(50)20-28(51)40(67-25)64-17-12-10-8-6-4-5-7-9-11-13-26(49)19-31(53)74-18-16-43-30(52)14-15-44-38(56)35(55)41(2,3)22-66-73(62,63)70-72(60,61)65-21-29-34(69-71(57,58)59)33(54)39(68-29)48-24-47-32-36(42)45-23-46-37(32)48/h23-29,33-35,39-40,49-51,54-55H,4-22H2,1-3H3,(H,43,52)(H,44,56)(H,60,61)(H,62,63)(H2,42,45,46)(H2,57,58,59)/p-4/t25-,26+,27+,28+,29+,33+,34+,35-,39+,40+/m0/s1 > FXHNBRLYRCNMEF-BLRFJLJMSA-J $$$$