Mrv0541 02231218572D 59 61 0 0 1 0 999 V2000 22.0188 -15.5895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4058 -16.1415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.8258 -15.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2384 -15.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4921 -16.9620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7383 -17.2976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.6863 -14.4334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9326 -14.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5987 -15.9701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1863 -16.6845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.0634 -15.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2384 -16.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5668 -18.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4758 -15.7611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3658 -16.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0634 -16.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8809 -16.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2065 -17.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4758 -14.3321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7822 -18.3595 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.9975 -18.6145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0370 -19.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5272 -17.5749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0604 -16.1895 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.2398 -16.2757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1467 -17.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9741 -15.3690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7550 -15.6083 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.2701 -14.9408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0875 -16.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4224 -15.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7686 -14.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4361 -14.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1898 -14.4527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8572 -13.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6109 -14.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2784 -13.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0321 -14.1540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6995 -13.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4532 -14.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1207 -13.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6056 -14.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7881 -13.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6357 -12.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5394 -14.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6132 -12.8486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7711 -13.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0149 -14.2666 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3475 -14.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4338 -15.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5938 -14.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9264 -14.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1726 -14.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5052 -15.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7515 -14.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0841 -15.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3303 -14.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6629 -15.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9093 -15.0134 0.0000 C 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 48 1 0 0 0 0 50 49 2 0 0 0 0 51 49 1 0 0 0 0 52 51 2 0 0 0 0 53 52 1 0 0 0 0 54 53 2 0 0 0 0 55 54 1 0 0 0 0 56 55 1 0 0 0 0 57 56 1 0 0 0 0 58 57 1 0 0 0 0 59 58 1 0 0 0 0 M END > BMDB0001168 > bmdb > CCCCC\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/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-8+,11-10+/t20-,24-,25-,26?,30-/m1/s1 > FASAKYLWSRDQOH-IKZSJNQUSA-N > C31H50N7O17P3S > 917.752 > 917.219673435 > 17 > 86.91221511878582 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(2E,4E)-deca-2,4-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > 1.08 > -3.2934592016330186 > -2.62 > 1 > 3 > -4 > 2.678771179858151 > 0.8252479627216065 > 4.946047024039826 > 363.6299999999999 > 211.25180000000003 > 26 > 0 > 2.18e+00 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(2E,4E)-deca-2,4-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid > 0 > BMDB0001168 > 2,4-Decadienoyl-CoA > (E,Z)-17-hydroxy-1-methyl-17-propyl-CoA; (E,Z)-17-hydroxy-1-methyl-17-propyl-Coenzyme A; 2,4-Decadienoyl-coenzyme A; 2-trans,4-cis-Decadienoyl-CoA; 2-trans,4-cis-Decadienoyl-Coenzyme A $$$$