Mrv0541 02231219502D 61 63 0 0 1 0 999 V2000 18.9770 -7.6496 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 -7.3183 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.2743 -8.3412 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.6956 -8.1942 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -9.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1469 -7.9304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0894 -9.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6060 -8.8249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2530 -6.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 -6.7652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9425 -7.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3121 -7.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4488 -8.5311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7580 -9.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7905 -7.6728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7080 -9.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0325 -7.4412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3588 -8.9474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2067 -7.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0495 -7.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8150 -8.8071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1419 -10.8346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1419 -12.1624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6467 -10.6735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9322 -11.9111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6467 -13.1486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0446 -8.5741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8874 -8.2804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4004 -8.7156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9144 -9.3821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1846 -8.9718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3981 -10.0504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8529 -8.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 -11.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6233 -11.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 -11.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8701 -8.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6467 -12.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6232 -8.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1170 -8.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2070 -7.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5332 -9.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9322 -11.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2915 -8.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7129 -8.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4659 -8.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1343 -7.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5556 -7.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3087 -8.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7274 -3.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4805 -4.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6426 -2.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5653 -4.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8895 -2.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3184 -5.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4032 -6.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7349 -6.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7302 -7.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3984 -7.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8198 -7.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1515 -7.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 1 58 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 31 1 0 0 0 0 5 32 1 0 0 0 0 29 6 1 6 0 0 0 30 7 1 6 0 0 0 8 33 1 0 0 0 0 13 40 1 0 0 0 0 16 39 1 0 0 0 0 19 44 2 0 0 0 0 20 47 2 0 0 0 0 21 58 2 0 0 0 0 32 22 1 1 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 24 34 1 0 0 0 0 24 43 2 0 0 0 0 25 38 2 0 0 0 0 25 43 1 0 0 0 0 26 38 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 1 0 0 0 34 36 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 39 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 51 53 1 0 0 0 0 52 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 60 1 0 0 0 0 58 59 1 0 0 0 0 59 61 1 0 0 0 0 60 61 2 0 0 0 0 M END > BMDB0003952 > bmdb > CCCCC\C=C/C\C=C/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=C1N=CN=C2N > InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,11-12,20-22,26-28,32,43-44H,4-7,10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b9-8-,12-11-/t22-,26-,27-,28?,32-/m1/s1 > KEPSPLQXVPROMK-GXFXHJQUSA-N > C33H54N7O17P3S > 945.805 > 945.250973563 > 17 > 88.18076852717536 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(3Z,6Z)-dodeca-3,6-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > 1.51 > -2.997400351299687 > -2.72 > 1 > 3 > -4 > 2.67877117985815 > 0.8252479627216065 > 4.946047024039826 > 363.6299999999999 > 220.4771000000001 > 28 > 0 > 1.82e+00 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(3Z,6Z)-dodeca-3,6-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid > 0 > BMDB0003952 > cis,cis-3,6-Dodecadienoyl-CoA > cis,cis-3,6-dodecadienoyl-coenzyme A; cis,cis-dodeca-3,6-dienoyl-CoA; cis,cis-dodeca-3,6-dienoyl-Coenzyme A $$$$