Mrv0541 02231219492D 60 62 0 0 1 0 999 V2000 22.4740 -10.7771 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1968 -10.4458 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.7712 -11.4685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.1925 -11.3217 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.6800 -12.9243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6437 -11.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5862 -12.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1028 -11.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7499 -9.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5846 -9.8926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4394 -10.9848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8089 -10.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9457 -11.6585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2549 -12.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2874 -10.8003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2050 -12.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5294 -10.5685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8556 -12.0748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7036 -10.5441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7333 -11.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5464 -10.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3120 -11.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6387 -13.9621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6387 -15.2899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1435 -13.8009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4290 -15.0385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1435 -16.2760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5416 -11.7016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3843 -11.4077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8972 -11.8429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4112 -12.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6814 -12.0993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8949 -13.1779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3497 -11.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8580 -14.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1201 -14.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8580 -15.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3670 -11.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1435 -15.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1201 -11.8485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6139 -11.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7039 -10.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0301 -12.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4290 -14.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7884 -11.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0699 -10.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7382 -10.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3168 -10.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4913 -10.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6485 -10.9670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2098 -11.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1596 -10.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8954 -10.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9629 -11.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9127 -10.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5810 -10.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6312 -11.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2271 -11.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 -10.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8057 -11.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 58 1 0 0 0 0 1 60 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 15 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 30 6 1 1 0 0 0 7 31 1 0 0 0 0 8 34 1 0 0 0 0 13 41 1 0 0 0 0 40 16 1 6 0 0 0 19 45 2 0 0 0 0 50 20 1 6 0 0 0 21 57 2 0 0 0 0 22 58 2 0 0 0 0 33 23 1 1 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 36 2 0 0 0 0 24 37 1 0 0 0 0 25 35 2 0 0 0 0 25 44 1 0 0 0 0 26 39 1 0 0 0 0 26 44 2 0 0 0 0 27 39 1 0 0 0 0 28 45 1 0 0 0 0 28 51 1 0 0 0 0 29 57 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 1 0 0 0 35 37 1 0 0 0 0 37 39 2 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 40 45 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 49 52 1 0 0 0 0 50 53 1 0 0 0 0 51 54 1 0 0 0 0 52 55 1 0 0 0 0 53 58 1 0 0 0 0 54 57 1 0 0 0 0 55 56 1 0 0 0 0 59 60 1 0 0 0 0 M END > M2MDB000534 > M2MDB > CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 > InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+,24?,25-,26-,30+/m0/s1 > HIVSMYZAMUNFKZ-WQUYVQPTSA-N > C31H54N7O18P3S > 937.783 > 937.245888185 > 18 > 87.90275659221489 > 0 > 10 > 0 > 0 > {[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxydecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 0.31 > -4.393505434966355 > -2.46 > 1 > 3 > -4 > 1.8334045176178515 > 0.8252479627216065 > 4.946047024039826 > 383.85999999999984 > 210.55740000000006 > 28 > 0 > 3.25e+00 g/l > (S)-3-hydroxydecanoyl-coa > 0 > ECMDB03938 > (S)-Hydroxydecanoyl-CoA $$$$