Mrv0541 02231220542D 80 86 0 0 0 0 999 V2000 10.8274 -16.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5312 -16.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8356 -15.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3998 -16.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2431 -16.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5275 -17.8157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1191 -15.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5430 -15.3671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8200 -14.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4081 -15.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9387 -17.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2469 -15.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2232 -18.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8200 -18.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1273 -14.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9269 -17.8276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6543 -16.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9350 -16.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4117 -14.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8393 -14.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6271 -18.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3507 -17.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6960 -14.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3389 -17.8466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9767 -14.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0390 -18.2651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2693 -14.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5456 -14.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2693 -15.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8335 -14.5502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5419 -13.3068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1061 -14.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3868 -14.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6595 -14.1318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 -14.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 -14.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 -15.3908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 -14.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7696 -14.1318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 -14.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6772 -14.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 -15.3908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 -14.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6772 -13.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1321 -14.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 -15.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4202 -13.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8477 -14.5502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 -14.5657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.7238 -12.8647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7275 -15.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5606 -14.5539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7238 -11.0971 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.3902 -11.0771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 -10.2483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5606 -11.0771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 -10.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 -10.7844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2004 -11.5820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2143 -10.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6519 -11.5820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6262 -12.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 -10.7962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1451 -12.2548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 -12.1764 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2545 -9.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4475 -11.3787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3273 -12.2001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5177 -13.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 -9.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2545 -8.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 -8.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 -9.7753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5189 -8.0743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 -8.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6626 -9.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6626 -8.5044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 -7.2561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9232 -18.6288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5267 -14.3351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 1 0 0 0 7 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 1 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 30 32 1 0 0 0 0 32 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 35 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 43 47 1 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 1 0 0 0 0 49 52 2 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 2 0 0 0 0 54 57 1 0 0 0 0 58 57 1 1 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 59 61 1 0 0 0 0 59 62 1 6 0 0 0 60 63 1 0 0 0 0 61 64 1 6 0 0 0 62 65 1 0 0 0 0 63 66 1 1 0 0 0 65 67 1 0 0 0 0 65 68 1 0 0 0 0 65 69 2 0 0 0 0 66 70 1 0 0 0 0 66 71 1 0 0 0 0 70 72 2 0 0 0 0 70 73 1 0 0 0 0 71 74 2 0 0 0 0 72 75 1 0 0 0 0 73 76 2 0 0 0 0 75 77 2 0 0 0 0 75 78 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 13 16 1 0 0 0 0 22 24 1 0 0 0 0 61 63 1 0 0 0 0 72 74 1 0 0 0 0 76 77 1 0 0 0 0 16 79 1 6 0 0 0 8 80 1 1 0 0 0 M END > BMDB0006889 > bmdb > CC(CC\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)C(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)N1C=NC2=C1N=CN=C2N)C1CCC2C3[C@H](O)C[C@]4([H])C[C@H](O)CCC4(C)C3C[C@H](O)C12C > InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/b26-9+/t25?,27-,28+,29?,30?,31?,32+,33+,34-,36?,38+,39+,40?,44+,47?,48?/m0/s1 > QVDPWQVOSKJUES-WYOYJMLVSA-N > C48H78N7O20P3S > 1198.154 > 1197.423518197 > 20 > 118.38103762126254 > 0 > 12 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E)-2-methyl-6-[(5R,7S,9R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]hept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 1.22 > -2.7535260566330173 > -3.37 > 1 > 7 > -4 > 2.67877117985815 > 0.8252479627216065 > 4.946047024039826 > 424.31999999999994 > 285.00600000000014 > 25 > 0 > 5.16e-01 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E)-2-methyl-6-[(5R,7S,9R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]hept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > BMDB0006889 > 3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA > 3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl CoA; 3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl coenzyme A; 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl CoA; 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl coenzyme A; 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA; 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-Coenzyme A $$$$