Mrv0541 02231219232D 79 85 0 0 1 0 999 V2000 21.9791 -15.8878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 31.8907 -5.1167 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.6805 -8.4232 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.6170 -9.3776 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.7694 -22.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3020 -22.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2738 -17.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5553 -13.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1636 -7.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4770 -5.8305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2617 -6.0212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4879 -8.2531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6825 -11.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5917 -12.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1770 -4.7030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3045 -4.4029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3606 -10.1618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8732 -8.5934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6045 -5.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5104 -7.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8507 -9.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4012 -9.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8328 -9.1213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8500 -14.7633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9772 -12.8547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6318 -7.7775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6156 -8.6694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5168 -6.5617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9135 -6.8636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.3504 -8.2242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7514 -20.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7514 -19.7864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0369 -21.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3225 -20.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5717 -21.0296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5320 -19.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5650 -21.8889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0369 -19.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3225 -19.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5320 -20.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0502 -21.8832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0135 -20.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3093 -22.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8070 -20.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7514 -18.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7884 -18.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7933 -22.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5781 -20.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0250 -20.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0181 -21.8949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.5956 -18.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2374 -18.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8520 -17.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6593 -17.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9155 -16.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3646 -16.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7228 -16.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7864 -15.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0427 -14.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1063 -13.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9136 -13.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1699 -13.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8883 -6.5457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 32.7087 -6.6334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5514 -7.2988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 32.8788 -7.4406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.2335 -12.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7441 -7.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0408 -11.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3425 -7.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2970 -11.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8003 -8.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9537 -7.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5534 -10.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5128 -10.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0813 -11.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7392 -7.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3023 -6.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5676 -22.5489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 57 1 0 0 0 0 1 58 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 2 19 2 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 3 21 2 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 22 1 0 0 0 0 4 23 2 0 0 0 0 41 5 1 6 0 0 0 50 6 1 6 0 0 0 7 57 2 0 0 0 0 8 60 2 0 0 0 0 9 65 1 0 0 0 0 9 66 1 0 0 0 0 63 10 1 1 0 0 0 64 11 1 1 0 0 0 12 68 1 0 0 0 0 13 67 2 0 0 0 0 14 69 1 0 0 0 0 17 74 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 62 1 0 0 0 0 25 67 1 0 0 0 0 66 26 1 6 0 0 0 26 70 1 0 0 0 0 26 72 1 0 0 0 0 27 72 2 0 0 0 0 27 73 1 0 0 0 0 28 70 2 0 0 0 0 28 78 1 0 0 0 0 29 77 1 0 0 0 0 29 78 2 0 0 0 0 30 77 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 40 1 0 0 0 0 32 36 1 0 0 0 0 32 38 1 0 0 0 0 32 45 1 1 0 0 0 33 34 1 0 0 0 0 33 41 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 35 37 1 0 0 0 0 35 44 1 0 0 0 0 35 48 1 1 0 0 0 36 42 1 0 0 0 0 36 46 1 0 0 0 0 37 43 1 0 0 0 0 37 47 1 0 0 0 0 37 79 1 1 0 0 0 38 39 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 44 49 1 0 0 0 0 46 51 1 0 0 0 0 46 52 1 0 0 0 0 47 50 1 0 0 0 0 49 50 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 58 59 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 64 66 1 0 0 0 0 65 68 1 6 0 0 0 67 69 1 0 0 0 0 69 71 1 0 0 0 0 70 73 1 0 0 0 0 71 74 1 0 0 0 0 71 75 1 0 0 0 0 71 76 1 0 0 0 0 73 77 2 0 0 0 0 M END > M2MDB000443 > M2MDB > [H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)C2)C(C)CCCC(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=C(N)N=CN=C12 > InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26?,27?,28-,29+,30?,31?,32?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1 > SBYLHTNKEWSLBA-CPRJDYHCSA-N > C48H80N7O19P3S > 1184.171 > 1183.444253639 > 19 > 117.46320348956374 > 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-methylheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > 1.86 > -1.6064360236330166 > -3.50 > 1 > 7 > -4 > 1.8334045176178515 > 0.8252479627216065 > 4.946047024039826 > 404.08999999999986 > 282.6146 > 26 > 0 > 3.72e-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-methylheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid > 0 > ECMDB02159 > 3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA $$$$