Mrv0541 02241201492D 71 73 0 0 1 0 999 V2000 22.1731 -5.4728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1731 -6.8003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.4024 -5.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4024 -4.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9305 -7.5426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1025 -7.5426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.1731 -4.1882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6441 -4.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5023 -6.3150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8742 -6.7860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7172 -4.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7029 -5.6299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6315 -8.1849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0891 -4.4166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1462 -6.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0891 -5.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8036 -5.8012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4015 -8.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7172 -3.2175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9178 -8.5988 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.2041 -8.1849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9178 -9.4268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5181 -7.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0899 -6.2151 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.3620 -5.8012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0899 -7.0429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6903 -5.5015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6483 -6.2151 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.9346 -5.8012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6483 -7.0429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2486 -5.5015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0839 -6.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8118 -5.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5113 -6.2151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2249 -5.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9387 -6.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6523 -5.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3661 -6.2151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0940 -5.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8077 -6.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5072 -5.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2208 -6.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9211 -5.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3074 -5.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8077 -7.0429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0940 -4.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2249 -4.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3701 -5.8012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3949 -6.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6804 -5.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9659 -6.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2513 -6.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5368 -5.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8222 -6.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1077 -6.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3933 -5.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 -6.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 -6.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 -5.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4649 -6.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 -6.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8939 -5.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6085 -6.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3229 -6.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -5.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 -6.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4664 -5.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1810 -6.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8955 -5.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6100 -6.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6100 -7.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 1 1 0 0 0 0 8 1 1 0 0 0 0 5 2 1 0 0 0 0 9 2 1 0 0 0 0 4 3 2 0 0 0 0 12 3 1 0 0 0 0 11 4 1 0 0 0 0 7 4 1 0 0 0 0 6 5 1 0 0 0 0 5 18 1 6 0 0 0 6 13 1 6 0 0 0 10 6 1 0 0 0 0 8 7 2 0 0 0 0 10 9 1 0 0 0 0 10 15 1 1 0 0 0 19 11 1 0 0 0 0 14 11 2 0 0 0 0 16 12 2 0 0 0 0 20 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 24 17 1 0 0 0 0 21 20 1 0 0 0 0 22 20 2 0 0 0 0 23 20 1 0 0 0 0 25 24 1 0 0 0 0 26 24 2 0 0 0 0 27 24 1 0 0 0 0 28 25 1 0 0 0 0 29 28 1 0 0 0 0 30 28 2 0 0 0 0 31 28 1 0 0 0 0 42 29 1 0 0 0 0 33 32 1 0 0 0 0 48 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 47 35 2 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 46 39 2 0 0 0 0 41 40 1 0 0 0 0 45 40 1 0 0 0 0 42 41 1 0 0 0 0 43 41 1 0 0 0 0 44 41 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 48 70 1 0 0 0 0 M END > BMDB0011656 > bmdb > CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C\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/C43H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-23,30-32,36-38,42,53-54H,4,7,10,13,16,19,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20+,23-22+/t32-,36-,37-,38?,42-/m1/s1 > HTSMCTDWAPSBNO-FNCOHHGJSA-N > C43H64N7O17P3S > 1075.991 > 1075.329223883 > 17 > 104.52563980816865 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(2E,4E,7Z,10Z,13Z,16Z,19Z)-docosa-2,4,7,10,13,16,19-heptaenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > 3.85 > 0.23175649503364618 > -3.71 > 1 > 3 > -4 > 2.678771179858151 > 0.8252479627216065 > 4.946047024039826 > 363.6299999999999 > 272.0468 > 33 > 0 > 2.12e-01 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(2E,4E,7Z,10Z,13Z,16Z,19Z)-docosa-2,4,7,10,13,16,19-heptaenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid > 0 > BMDB0011656 > 2,4,7,10,13,16,19-Docosaheptaenoyl-CoA $$$$