bkos#38-CoA(4-) CDK 0207182330 81 84 0 0 0 0 0 0 0 0999 V2000 28.2728 3.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9873 2.8028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7018 3.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4162 2.8028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1307 3.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8452 2.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5597 3.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2741 2.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9886 3.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7031 2.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4175 3.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1320 2.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8465 3.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5609 2.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2754 3.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9899 2.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.7044 3.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.4188 2.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1333 3.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.8478 2.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.5622 3.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.2767 2.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.9912 3.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.7057 2.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.7057 1.9778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.4201 3.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.1346 2.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.1346 1.9778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.8491 3.2153 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 47.5635 2.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.2780 3.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.9925 2.8028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.7070 3.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7070 4.0403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.4214 2.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1359 3.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8504 2.8028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.5648 3.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.5648 4.0403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.2793 2.8028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 53.2793 1.9778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.9938 3.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.5813 3.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.4063 2.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.7082 3.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.4227 3.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.1372 3.6278 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 55.7247 4.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.5497 2.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.8517 4.0403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.5661 3.6278 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 57.9786 4.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.1536 2.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.2806 3.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.9951 3.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.7095 3.2153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 60.4632 3.5509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.0153 2.9378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 60.6028 2.2233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 60.9383 1.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.7958 2.3948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 59.1827 1.8428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.3981 2.0977 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 58.6530 2.8824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.1431 1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.6134 2.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.8357 3.0240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.2482 3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.0552 3.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.1414 2.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.8089 2.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.5626 2.5971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.7226 1.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.9690 1.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.3015 1.5904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.3878 2.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4162 1.9778 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1307 1.5653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7018 1.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9873 1.9778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.2728 1.5653 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 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 40 38 1 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 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 51 52 1 0 0 0 0 51 53 2 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 56 55 1 1 0 0 0 56 57 1 0 0 0 0 58 57 1 0 0 0 0 59 58 1 0 0 0 0 59 60 1 6 0 0 0 59 61 1 0 0 0 0 61 56 1 0 0 0 0 61 62 1 6 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 63 66 2 0 0 0 0 58 67 1 1 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 67 76 1 0 0 0 0 70 76 1 0 0 0 0 4 77 1 0 0 0 0 77 78 1 6 0 0 0 77 79 1 0 0 0 0 80 79 1 0 0 0 0 2 80 1 0 0 0 0 80 81 1 1 0 0 0 M CHG 1 48 -1 M CHG 1 52 -1 M CHG 1 64 -1 M CHG 1 65 -1 M END > CHEBI:139959 > bkos#38-CoA(4-) > Conjugate base of bkos#38-CoA > 2 > C48H80N7O22P3S > 1232.172 > 1231.43119 > -4 > C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCC(=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/C48H84N7O22P3S/c1-32-34(57)27-35(58)47(74-32)71-24-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-33(56)26-38(60)81-25-23-50-37(59)21-22-51-45(63)42(62)48(2,3)29-73-80(69,70)77-79(67,68)72-28-36-41(76-78(64,65)66)40(61)46(75-36)55-31-54-39-43(49)52-30-53-44(39)55/h30-32,34-36,40-42,46-47,57-58,61-62H,4-29H2,1-3H3,(H,50,59)(H,51,63)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t32-,34+,35+,36+,40+,41+,42-,46+,47+/m0/s1 > HFVNRVKVUDIOGD-UMGNQYTGSA-J $$$$