Marvin 06241008452D 85 91 0 0 1 0 999 V2000 36.3728 -0.6689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.7054 -0.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.1179 -1.4535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.0379 -0.6689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2929 -1.4535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 36.6028 -2.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6271 -4.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3699 -5.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9126 -5.1224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1982 -4.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4837 -5.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9410 -3.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1982 -3.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9410 -2.6474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5121 -2.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2265 -2.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6555 -1.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5285 -0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9410 -0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3535 -0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2265 -1.4098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.5120 -0.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3699 -0.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0199 -0.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6699 -0.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1949 -0.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1949 -1.8223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8449 -0.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8449 -1.8223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1949 -0.9973 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 32.8449 -0.9973 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 34.2533 -0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8079 -2.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9829 -2.9460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.6329 -2.9460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8079 -2.9460 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 34.8079 -3.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.1574 -0.4140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.7706 -0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4930 0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4850 -0.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7706 -1.7910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.3135 0.2535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.1995 -0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4851 -2.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1995 -1.7909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.9139 -0.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0844 -4.7099 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 31.7989 -5.9474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7989 -5.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5134 -3.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5134 -4.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2278 -5.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9423 -6.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2998 -9.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5854 -9.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2998 -10.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7288 -10.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7288 -8.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9423 -9.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4272 -8.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2278 -6.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9423 -7.1849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.6568 -6.7724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.0143 -10.3273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0143 -11.1523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.0143 -9.5023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0143 -8.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1577 -8.2648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.1577 -7.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4432 -7.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5854 -10.3273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.8709 -10.7398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4432 -10.3273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 33.1577 -10.7398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4432 -9.5023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.4432 -8.6773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.7288 -9.0898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7288 -9.9148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.1577 -9.0898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.1577 -9.9148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.9423 -8.0099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.7392 -7.7964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.2278 -5.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9423 -4.7099 0.0000 O 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 52 1 0 0 0 0 52 51 1 0 0 0 0 52 84 1 0 0 0 0 84 53 1 0 0 0 0 53 54 1 0 0 0 0 63 54 1 6 0 0 0 82 63 1 0 0 0 0 55 56 1 0 0 0 0 55 67 1 0 0 0 0 56 72 1 0 0 0 0 72 57 1 0 0 0 0 57 65 1 0 0 0 0 78 67 1 0 0 0 0 67 65 1 0 0 0 0 65 58 1 0 0 0 0 58 74 1 0 0 0 0 74 76 1 0 0 0 0 76 80 1 0 0 0 0 78 76 1 0 0 0 0 59 78 1 0 0 0 0 71 59 1 0 0 0 0 71 69 1 0 0 0 0 80 60 1 0 0 0 0 69 80 1 0 0 0 0 82 69 1 0 0 0 0 82 61 1 0 0 0 0 60 61 1 0 0 0 0 63 62 1 0 0 0 0 63 64 1 0 0 0 0 65 66 1 1 0 0 0 67 68 1 1 0 0 0 69 70 1 1 0 0 0 72 73 1 6 0 0 0 74 75 1 6 0 0 0 76 77 1 1 0 0 0 78 79 1 6 0 0 0 80 81 1 6 0 0 0 82 83 1 6 0 0 0 84 85 1 0 0 0 0 M END > CHEBI:27403 > 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA > A cholestanoyl-CoA formed by thioester linkage between 3α,7α,24-trihydroxy-5β-cholestanoic acid and coenzyme A. > 3 > CHEBI:1701; CHEBI:20225 > 3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA; 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-coenzyme A > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate} > C48H80N7O20P3S > 1200.17000 > 1199.43917 > 0 > [H][C@@](C)(CCC(O)C(C)C(=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/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27+,28-,29-,30+,31+,32?,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 > SZBMUAIJWNJARR-LUAYSRQUSA-N > C05448 $$$$