Mrv0541 02231219492D 62 64 0 0 1 0 999 V2000 21.1762 -8.3240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28.3446 -14.2448 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.4048 -15.2028 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 32.0863 -15.8978 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.1513 -14.4177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5379 -14.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6584 -15.9879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1711 -16.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5175 -13.4381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6197 -15.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9069 -15.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0015 -15.0771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7563 -7.8052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1178 -13.5531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1680 -18.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2326 -17.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1716 -15.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1899 -14.9493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2657 -15.9826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8165 -8.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9704 -11.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8499 -9.6278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6107 -11.9830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4902 -10.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9649 -21.3789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4600 -19.0650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4600 -20.3927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2504 -20.1414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9649 -18.9038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4776 -13.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3093 -7.1931 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6709 -12.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4299 -9.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2843 -13.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2365 -9.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3571 -11.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0557 -6.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2490 -6.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9955 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1888 -5.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9352 -4.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1285 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8750 -3.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0683 -3.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4651 -16.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1160 -7.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5504 -11.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3048 -13.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6505 -12.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8147 -2.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7164 -18.2807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7187 -16.9459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5014 -18.0272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.5028 -17.2022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.3696 -8.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4174 -12.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2968 -10.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9649 -20.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6794 -19.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6794 -20.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9415 -19.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2504 -19.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 55 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 17 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 18 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 19 2 0 0 0 0 6 34 1 0 0 0 0 7 45 1 0 0 0 0 54 8 1 1 0 0 0 31 13 1 1 0 0 0 14 32 1 0 0 0 0 53 15 1 1 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 20 55 2 0 0 0 0 21 56 2 0 0 0 0 22 57 2 0 0 0 0 23 36 1 0 0 0 0 23 56 1 0 0 0 0 24 35 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 51 26 1 6 0 0 0 26 59 1 0 0 0 0 26 61 1 0 0 0 0 27 60 1 0 0 0 0 27 61 2 0 0 0 0 28 58 1 0 0 0 0 28 62 2 0 0 0 0 29 59 2 0 0 0 0 29 62 1 0 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 37 1 0 0 0 0 31 46 1 0 0 0 0 32 56 1 0 0 0 0 33 35 1 0 0 0 0 36 47 1 0 0 0 0 37 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 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 50 1 0 0 0 0 52 45 1 6 0 0 0 46 55 1 0 0 0 0 47 57 1 0 0 0 0 51 53 1 0 0 0 0 52 54 1 0 0 0 0 53 54 1 0 0 0 0 58 60 2 0 0 0 0 59 60 1 0 0 0 0 M END > M2MDB000532 > M2MDB > CCCCCCCCC[C@H](O)CC(=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/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t21-,22+,26+,27+,28?,32+/m0/s1 > IJFLXRCJWPKGKJ-AGWWUHEJSA-N > C33H58N7O18P3S > 965.836 > 965.277188313 > 18 > 91.42027458938635 > 0 > 10 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxydodecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 0.68 > -3.5043681049663546 > -2.52 > 1 > 3 > -4 > 1.8334045176178497 > 0.8252479627216065 > 4.946047024039826 > 383.85999999999984 > 219.75940000000006 > 30 > 0 > 2.89e+00 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxydodecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > ECMDB03936 > (S)-3-Hydroxydodecanoyl-CoA $$$$