Mrv2104 05272301522D 62 65 0 0 0 0 999 V2000 7.1364 -17.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9210 -17.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0926 -16.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8772 -15.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0487 -15.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4356 -14.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6286 -14.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2931 -15.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2161 -14.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7682 -13.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5219 -13.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2363 -13.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9508 -13.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6653 -13.3794 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.3797 -13.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0942 -13.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8087 -13.7919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5231 -13.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5231 -12.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2376 -13.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9521 -13.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6666 -13.7919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3810 -13.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3810 -12.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0955 -13.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0955 -14.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8100 -13.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2225 -14.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3975 -12.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5244 -12.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2389 -13.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9534 -12.9669 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.3659 -13.6814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6679 -12.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3823 -12.9669 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.9698 -13.6814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0968 -13.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8113 -12.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5257 -13.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2794 -13.0439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8315 -13.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4190 -14.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6120 -14.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9989 -14.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2143 -14.4970 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.4692 -13.7124 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 21.9593 -15.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4296 -14.2421 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 24.7545 -15.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6519 -13.5707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2040 -14.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9576 -13.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6251 -14.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3788 -13.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5388 -15.1537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7852 -15.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1177 -15.0043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8714 -13.0278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0644 -12.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7948 -12.2525 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 19.5409 -12.2525 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.9508 -14.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 4 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 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 39 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 45 48 1 0 0 0 0 42 49 1 0 0 0 0 41 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 53 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 51 57 1 0 0 0 0 52 58 1 0 0 0 0 58 59 2 0 0 0 0 50 59 1 0 0 0 0 35 60 1 0 0 0 0 32 61 1 0 0 0 0 13 62 2 0 0 0 0 6 11 1 0 0 0 0 M CHG 4 46 -1 48 -1 60 -1 61 -1 M END > NP0339742 > NP-MRD > CCC=CCC1C(CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2OP([O-])([O-])=O)N2C=NC3=C2N=CN=C3N)CCC1=O > InChI=1/C33H52N7O18P3S/c1-4-5-6-7-20-19(8-9-21(20)41)14-24(43)62-13-12-35-23(42)10-11-36-31(46)28(45)33(2,3)16-55-61(52,53)58-60(50,51)54-15-22-27(57-59(47,48)49)26(44)32(56-22)40-18-39-25-29(34)37-17-38-30(25)40/h5-6,17-20,22,26-28,32,44-45H,4,7-16H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4 > WQKKCPPNDKSAIU-UHFFFAOYNA-J > C33H48N7O18P3S > 955.76 > 955.201134221 > 18 > 110 > 88.1126934737629 > 0 > 5 > -4 > 0 > 3-hydroxy-2,2-dimethyl-3-[(2-{[2-({2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate > -3.4280808747650715 > 1 > 4 > -4 > 0.9219272969883876 > 0.8257565645629557 > 4.887053440723844 > 392.0199999999999 > 213.63400000000004 > 25 > 0 > 3-hydroxy-2,2-dimethyl-3-[(2-{[2-({2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate > 0 > NP0339742 > jasmonoyl-CoA $$$$