bhos#34-CoA(4-) CDK 0207182330 79 82 0 0 0 0 0 0 0 0999 V2000 26.8517 3.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5662 2.6535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.2807 3.0660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9951 2.6535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7096 3.0660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4241 2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1385 3.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8530 2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5675 3.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2819 2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9964 3.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7109 2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4254 3.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1398 2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8543 3.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5688 2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2832 3.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9977 2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.7122 3.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.4267 2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1411 3.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.8556 2.6535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 41.8556 1.8285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.5701 3.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.2845 2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.2845 1.8285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.9990 3.0660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 44.7135 2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.4280 3.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.1424 2.6535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.8569 3.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.8569 3.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.5714 2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.2858 3.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0003 2.6535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.7148 3.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7148 3.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.4293 2.6535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.4293 1.8285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.1437 3.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7312 3.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5562 2.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8582 3.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.5727 3.0660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.2871 3.4785 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 52.8746 4.1929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.6996 2.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.0016 3.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.7161 3.4785 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 55.1286 4.1929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.3036 2.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.4305 3.0660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.1450 3.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.8595 3.0660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 57.6132 3.4015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.1652 2.7884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 57.7527 2.0739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 58.0883 1.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.9457 2.2455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 56.3326 1.6934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.5480 1.9484 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 55.8029 2.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.2931 1.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.7634 2.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.9857 2.8747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.3982 3.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.2052 3.4176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.2914 2.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.9588 2.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.7125 2.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.8726 1.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.1189 0.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.4515 1.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.5377 2.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9951 1.8285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7096 1.4160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2807 1.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5662 1.8285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.8517 1.4160 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 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 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 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 38 36 1 0 0 0 0 38 39 1 1 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 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 45 46 1 0 0 0 0 45 47 2 0 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 49 52 1 0 0 0 0 52 53 1 0 0 0 0 54 53 1 1 0 0 0 54 55 1 0 0 0 0 56 55 1 0 0 0 0 57 56 1 0 0 0 0 57 58 1 6 0 0 0 57 59 1 0 0 0 0 59 54 1 0 0 0 0 59 60 1 6 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 61 64 2 0 0 0 0 56 65 1 1 0 0 0 65 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 69 70 1 0 0 0 0 69 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 65 74 1 0 0 0 0 68 74 1 0 0 0 0 4 75 1 0 0 0 0 75 76 1 6 0 0 0 75 77 1 0 0 0 0 78 77 1 0 0 0 0 2 78 1 0 0 0 0 78 79 1 1 0 0 0 M CHG 1 46 -1 M CHG 1 50 -1 M CHG 1 62 -1 M CHG 1 63 -1 M END > CHEBI:139816 > bhos#34-CoA(4-) > Conjugate base of bhos#34-CoA > 2 > C46H78N7O22P3S > 1206.134 > 1205.41554 > -4 > C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[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/C46H82N7O22P3S/c1-30-32(55)25-33(56)45(72-30)69-22-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-31(54)24-36(58)79-23-21-48-35(57)19-20-49-43(61)40(60)46(2,3)27-71-78(67,68)75-77(65,66)70-26-34-39(74-76(62,63)64)38(59)44(73-34)53-29-52-37-41(47)50-28-51-42(37)53/h28-34,38-40,44-45,54-56,59-60H,4-27H2,1-3H3,(H,48,57)(H,49,61)(H,65,66)(H,67,68)(H2,47,50,51)(H2,62,63,64)/p-4/t30-,31+,32+,33+,34+,38+,39+,40-,44+,45+/m0/s1 > ICFZJLGVPACMHD-BTTQSKRZSA-J $$$$