Mrv0541 02231220372D 80 86 0 0 1 0 999 V2000 17.2622 -17.2205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.8806 -17.5996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2233 -16.4320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8333 -17.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5934 -17.2306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.8959 -18.4136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5309 -16.0225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.9060 -16.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2233 -15.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8383 -16.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2809 -17.6300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5986 -16.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5833 -18.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1730 -18.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5506 -15.1933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.3050 -18.4237 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.9736 -17.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2809 -16.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7940 -14.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9634 -18.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6661 -17.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0711 -15.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6612 -18.4287 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3583 -14.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3738 -18.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6404 -15.1831 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.3482 -13.9952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9276 -14.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2097 -15.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4919 -14.7687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7740 -15.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0612 -14.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7740 -16.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3434 -15.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6255 -14.7687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9078 -15.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1948 -14.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9127 -16.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4770 -15.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1948 -13.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 -14.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4669 -15.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4910 -14.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0463 -15.1831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1869 -15.1692 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.1819 -13.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1718 -16.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3529 -15.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1819 -11.7608 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5013 -11.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1869 -10.9217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3477 -11.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6338 -11.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4072 -11.4524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6701 -12.2411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0796 -10.9721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5142 -12.2411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2454 -12.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7671 -11.4676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9996 -12.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3658 -12.8325 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.1058 -10.0268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3294 -12.0439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5569 -12.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3608 -13.6616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6600 -10.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1108 -9.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6600 -9.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9370 -10.4516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3878 -8.7681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9370 -8.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2192 -10.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2192 -9.1926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9319 -7.9492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2233 -18.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5934 -18.0547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7729 -15.5849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8806 -16.7244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3050 -19.2989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3056 -14.7580 0.0000 C 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 16 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 1 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 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 37 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 2 0 0 0 0 46 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 54 53 1 1 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 6 0 0 0 56 59 1 0 0 0 0 57 60 1 6 0 0 0 58 61 1 0 0 0 0 59 62 1 1 0 0 0 61 63 1 0 0 0 0 61 64 1 0 0 0 0 61 65 2 0 0 0 0 62 66 1 0 0 0 0 62 67 1 0 0 0 0 66 68 2 0 0 0 0 66 69 1 0 0 0 0 67 70 2 0 0 0 0 68 71 1 0 0 0 0 69 72 2 0 0 0 0 71 73 2 0 0 0 0 71 74 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 21 23 1 0 0 0 0 57 59 1 0 0 0 0 68 70 1 0 0 0 0 72 73 1 0 0 0 0 1 75 1 1 0 0 0 5 76 1 1 0 0 0 7 77 1 1 0 0 0 2 78 1 6 0 0 0 16 79 1 6 0 0 0 15 80 1 1 0 0 0 M END > FDB023880 > foodb > [H][C@@]1(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)[C@H](C)CCC(=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/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-POZCYTSJSA-N > C45H74N7O19P3S > 1142.091 > 1141.397303447 > 19 > 113.69076317934608 > 0 > 11 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[3-({2-[(2-{[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > 1.22 > -3.038559631966352 > -3.05 > 1 > 7 > -4 > 1.8334045176178444 > 0.8252479627216065 > 4.946047024039826 > 404.0899999999999 > 268.8381000000001 > 24 > 0 > 1.01e+00 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[3-({2-[(2-{[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid > 0 > FDB023880 > Chenodeoxycholoyl-CoA $$$$