Mrv0541 02231220552D 80 86 0 0 0 0 999 V2000 6.8356 -2.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5395 -3.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8411 -2.0788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4113 -2.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2489 -2.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5339 -4.1190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1316 -1.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5505 -1.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8246 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4168 -2.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9472 -3.3216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2544 -2.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2324 -4.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8246 -4.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1372 -0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9364 -4.1300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6622 -2.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9418 -2.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 -0.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8466 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6347 -4.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3551 -3.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7073 -0.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3441 -4.1519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9870 -0.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0424 -4.5699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2776 -0.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 0.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5572 -0.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2776 -1.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8477 -0.8578 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5517 0.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 -0.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3244 -0.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0449 -0.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7653 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0449 -1.6992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4912 -0.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2116 -0.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9375 -0.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6579 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9375 -1.6992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3838 -0.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6579 0.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1096 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3948 -1.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4003 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8246 -0.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6934 -0.8744 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.6990 0.8248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7044 -1.8643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5348 -0.8634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6990 2.5901 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.3681 2.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6934 3.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5348 2.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2244 3.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4490 2.9036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1795 2.1062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7670 3.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 2.1062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6084 1.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0741 2.8926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8376 1.4353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4937 1.5123 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7276 4.3389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4277 2.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3077 1.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4993 0.6709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1849 4.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7276 5.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1849 5.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9218 3.9099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4591 5.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9218 5.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6422 4.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6422 5.1803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9218 6.4342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9308 -4.9328 0.0000 H 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 6 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 6 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 1 0 0 0 0 25 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 31 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 36 37 1 0 0 0 0 36 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 44 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 2 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 54 57 2 0 0 0 0 55 58 1 0 0 0 0 59 58 1 1 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 60 62 1 0 0 0 0 60 63 1 6 0 0 0 61 64 1 0 0 0 0 62 65 1 6 0 0 0 63 66 1 0 0 0 0 64 67 1 1 0 0 0 66 68 1 0 0 0 0 66 69 1 0 0 0 0 66 70 2 0 0 0 0 67 71 1 0 0 0 0 67 72 1 0 0 0 0 71 73 2 0 0 0 0 71 74 1 0 0 0 0 72 75 2 0 0 0 0 73 76 1 0 0 0 0 74 77 2 0 0 0 0 76 78 2 0 0 0 0 76 79 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 62 64 1 0 0 0 0 73 75 1 0 0 0 0 77 78 1 0 0 0 0 16 80 1 6 0 0 0 M END > BMDB0006896 > bmdb > [H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)C2)C(C)CCC(=O)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 > InChI=1S/C48H78N7O20P3S/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/h23-31,33-34,36,38-40,44,56,58,60-61H,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?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1 > QWTJBRPOHKIMDT-XWFLEUKDSA-N > C48H78N7O20P3S > 1198.154 > 1197.423518197 > 20 > 118.53834845187708 > 0 > 11 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methyl-3-oxoheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > 1.48 > -2.273719385737506 > -3.17 > 1 > 7 > -4 > 1.8334045171466729 > 0.8252479626233913 > 4.946045739396937 > 421.1599999999999 > 283.30780000000016 > 26 > 0 > 8.04e-01 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methyl-3-oxoheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid > 0 > BMDB0006896 > 3a,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA > 3a,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA; 3a,7a-Dihydroxy-5b-24-oxocholestanoyl-Coenzyme A; 3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA; 3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-Coenzyme A $$$$