Ketcher 09041716352D 1 1.00000 0.00000 0 81 87 0 1 0 999 V2000 13.4867 -1.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6773 -1.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1774 -2.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8677 -1.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1770 -2.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7654 -3.5468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3061 -6.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2068 -7.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4396 -7.1867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 -6.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7068 -7.1867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4740 -5.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 -5.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4740 -4.1852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7413 -4.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6075 -3.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3404 -2.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9737 -1.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4740 -2.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9743 -1.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6075 -2.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 -2.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2068 -2.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2078 -2.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2088 -2.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2073 -1.1836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2073 -3.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2083 -1.1836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2083 -3.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2073 -2.1842 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.2083 -2.1842 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.9163 -1.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5887 -3.5468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5884 -4.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5892 -4.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5887 -4.5473 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.5887 -5.5478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4380 -1.4768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1816 -2.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8450 -0.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0481 -1.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1816 -3.1467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8400 -0.6673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9144 -2.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0481 -3.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9144 -3.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7808 -1.6459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0733 -6.6864 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9397 -8.1870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9397 -7.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8063 -6.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6726 -7.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2553 -10.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3890 -10.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2553 -12.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9883 -12.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9883 -9.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9240 -7.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6726 -8.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5391 -7.6869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1218 -10.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1218 -9.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7212 -9.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7212 -8.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8547 -8.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3890 -11.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5225 -12.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8547 -11.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8547 -10.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8547 -9.9970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9883 -10.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9883 -11.4977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7212 -10.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7212 -11.4977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6726 -9.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6390 -8.9287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2607 -9.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6726 -10.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1218 -11.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1218 -12.9982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7210 -12.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 3 6 1 6 0 0 4 32 1 1 0 0 5 4 1 0 0 0 5 33 1 6 0 0 9 7 1 0 0 0 7 8 1 0 0 0 8 48 1 0 0 0 10 9 1 0 0 0 13 10 1 0 0 0 10 11 2 0 0 0 12 14 1 0 0 0 13 12 1 0 0 0 16 14 1 0 0 0 16 15 2 0 0 0 16 21 1 0 0 0 19 17 1 0 0 0 17 23 1 0 0 0 19 18 1 0 0 0 21 19 1 0 0 0 19 20 1 0 0 0 21 22 1 6 0 0 23 30 1 0 0 0 30 24 1 0 0 0 24 31 1 0 0 0 31 25 1 0 0 0 32 25 1 0 0 0 30 26 2 0 0 0 30 27 1 0 0 0 31 28 2 0 0 0 31 29 1 0 0 0 33 36 1 0 0 0 36 34 1 0 0 0 36 35 1 0 0 0 36 37 2 0 0 0 39 38 1 0 0 0 40 38 1 0 0 0 41 39 2 0 0 0 42 39 1 0 0 0 43 40 2 0 0 0 44 41 1 0 0 0 43 41 1 0 0 0 45 42 2 0 0 0 46 44 2 0 0 0 47 44 1 0 0 0 46 45 1 0 0 0 48 50 1 0 0 0 50 49 2 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 59 52 1 6 0 0 53 54 1 0 0 0 53 61 1 0 0 0 54 66 1 0 0 0 66 55 1 0 0 0 55 79 1 0 0 0 79 56 1 0 0 0 56 68 1 0 0 0 57 71 1 0 0 0 65 57 1 0 0 0 73 78 1 0 0 0 78 77 1 0 0 0 75 77 1 0 0 0 59 58 1 0 0 0 75 59 1 0 0 0 59 60 1 0 0 0 61 79 1 0 0 0 71 61 1 0 0 0 61 62 1 1 0 0 65 63 1 0 0 0 63 73 1 0 0 0 75 63 1 0 0 0 63 64 1 1 0 0 66 67 1 6 0 0 68 69 1 0 0 0 69 73 1 0 0 0 71 69 1 0 0 0 69 70 1 1 0 0 71 72 1 6 0 0 73 74 1 6 0 0 75 76 1 6 0 0 79 80 1 1 0 0 68 81 1 1 0 0 M END > CHEBI:138379 > ursodeoxycholoyl-CoA > A member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of ursodeoxycholic acid. > 3 > CHEBI:81277 > ursodeoxycholoyl-coenzyme A; 3alpha,7beta-Dihydroxy-5beta-cholanoyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} > C45H74N7O19P3S > 1142.094 > 1141.39731 > 0 > [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@@H]([C@@]56[H])O)[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O > 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)/t24-,25+,26-,27-,28+,29+,30+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 > IIWDDMINEZBCTG-AIDYBKPZSA-N > C17689 > 22021638 $$$$