ChEBI Marvin 10211113482D 81 87 0 0 1 0 999 V2000 16.5662 -25.1771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8988 -24.6922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3113 -25.9617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2313 -25.1771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4863 -25.9617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7962 -26.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8205 -29.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5633 -29.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1060 -29.6306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3916 -29.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6771 -29.6306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1344 -27.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3916 -28.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1344 -27.1556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7055 -27.1556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4199 -26.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8489 -25.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7219 -24.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1344 -25.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5469 -24.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4199 -25.9180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7054 -25.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5633 -25.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2133 -25.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8633 -25.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3883 -24.6805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3883 -26.3305 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.0383 -24.6805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0383 -26.3305 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.3883 -25.5055 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.0383 -25.5055 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.4467 -24.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0013 -26.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1763 -27.4542 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 15.8263 -27.4542 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 15.0013 -27.4542 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.0013 -28.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3508 -24.9222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9640 -25.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6864 -24.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6784 -25.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9640 -26.2992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5069 -24.2547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3929 -25.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6785 -26.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3929 -26.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1073 -25.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2778 -29.2181 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.9923 -30.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9923 -29.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7068 -29.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4212 -29.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7787 -32.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0643 -32.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7787 -34.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2077 -34.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2077 -31.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8038 -30.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4212 -30.4556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1357 -30.0431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4932 -32.7730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4932 -31.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6366 -31.5355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6366 -30.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9221 -31.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0643 -33.5980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3498 -34.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9221 -33.5980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6366 -34.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9221 -32.7730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9221 -31.9480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2077 -32.3605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2077 -33.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6366 -32.3605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6366 -33.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4212 -31.2806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2181 -31.0671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9061 -31.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4212 -32.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4932 -33.5980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4932 -34.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 6 0 0 0 4 32 1 1 0 0 0 5 4 1 0 0 0 0 5 33 1 6 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 8 48 1 0 0 0 0 10 9 1 0 0 0 0 13 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 19 17 1 0 0 0 0 17 23 1 0 0 0 0 19 18 1 0 0 0 0 21 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 23 30 1 0 0 0 0 30 24 1 0 0 0 0 24 31 1 0 0 0 0 31 25 1 0 0 0 0 32 25 1 0 0 0 0 30 26 2 0 0 0 0 30 27 1 0 0 0 0 31 28 2 0 0 0 0 31 29 1 0 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 36 37 2 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 1 0 0 0 0 43 41 1 0 0 0 0 45 42 2 0 0 0 0 46 44 2 0 0 0 0 47 44 1 0 0 0 0 46 45 1 0 0 0 0 48 50 1 0 0 0 0 50 49 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 59 52 1 6 0 0 0 53 54 1 0 0 0 0 53 61 1 0 0 0 0 54 66 1 0 0 0 0 66 55 1 0 0 0 0 55 80 1 0 0 0 0 80 56 1 0 0 0 0 56 68 1 0 0 0 0 57 72 1 0 0 0 0 65 57 1 0 0 0 0 74 79 1 0 0 0 0 79 78 1 0 0 0 0 76 78 1 0 0 0 0 59 58 1 0 0 0 0 76 59 1 0 0 0 0 59 60 1 0 0 0 0 61 80 1 0 0 0 0 72 61 1 0 0 0 0 61 62 1 1 0 0 0 65 63 1 0 0 0 0 63 74 1 0 0 0 0 76 63 1 0 0 0 0 63 64 1 1 0 0 0 66 67 1 6 0 0 0 68 70 1 0 0 0 0 68 69 1 6 0 0 0 70 74 1 0 0 0 0 72 70 1 0 0 0 0 70 71 1 1 0 0 0 72 73 1 6 0 0 0 74 75 1 6 0 0 0 76 77 1 6 0 0 0 80 81 1 1 0 0 0 M CHG 4 27 -1 29 -1 34 -1 35 -1 M END > CHEBI:62989 > chenodeoxycholoyl-CoA(4-) > A steroidal acyl-CoA(4−) resulting from the removal of all four protons from the phosphate groups of chenodeoxycholoyl-CoA. Major species at pH 7.3. > 3 > chenodeoxycholoyl-coenzyme A(4-); chenodeoxycholoyl-CoA > C45H70N7O19P3S > 1138.05900 > 1137.36820 > -4 > [H][C@@](C)(CCC(=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)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C > InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 > IIWDDMINEZBCTG-RUAADODMSA-J > CPD-10556 $$$$