Mrv1533007131514092D 67 69 0 0 1 0 999 V2000 16.5993 18.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7743 17.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4698 18.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7553 18.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1843 18.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7553 17.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6145 18.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3290 18.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4711 18.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7566 18.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6132 18.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1881 17.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9013 17.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3595 20.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7189 20.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8987 18.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9026 18.2365 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9000 18.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0408 16.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3277 18.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0246 20.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2083 18.5140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.6563 17.9009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.4724 18.6490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.7783 21.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9384 20.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7579 18.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7958 19.2285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1868 18.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8645 22.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1856 18.6490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0434 18.6490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4457 20.8248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6058 19.6688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2709 21.3097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1314 19.9822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8987 19.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9000 17.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0408 16.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3264 17.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3277 19.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0288 18.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4724 19.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7579 17.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6627 17.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7668 15.9288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6016 15.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3467 18.5384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1717 17.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7428 18.5384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9178 17.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4737 18.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6158 18.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9889 19.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8278 17.0939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0447 17.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2147 16.5419 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.7592 17.8240 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.3303 17.8240 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.0421 18.2365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4698 19.4740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0408 18.6490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9458 17.4126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5040 17.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4848 18.7079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4724 17.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6197 19.2717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 8 7 1 0 0 0 0 10 9 1 0 0 0 0 16 5 1 0 0 0 0 16 11 1 0 0 0 0 17 12 1 1 0 0 0 18 7 1 0 0 0 0 19 6 1 0 0 0 0 20 11 1 0 0 0 0 23 17 1 0 0 0 0 23 22 1 0 0 0 0 25 21 2 0 0 0 0 26 21 1 0 0 0 0 27 24 1 0 0 0 0 28 22 1 0 0 0 0 29 1 1 0 0 0 0 29 2 1 0 0 0 0 29 13 1 0 0 0 0 29 24 1 0 0 0 0 30 25 1 0 0 0 0 31 9 1 4 0 0 0 31 18 2 0 0 0 0 32 8 1 4 0 0 0 32 27 2 0 0 0 0 33 14 2 0 0 0 0 33 25 1 0 0 0 0 34 14 1 0 0 0 0 34 26 2 0 0 0 0 35 15 2 0 0 0 0 35 21 1 0 0 0 0 36 15 1 0 0 0 0 36 26 1 0 0 0 0 28 36 1 1 0 0 0 37 16 2 0 0 0 0 38 18 1 0 0 0 0 39 19 2 0 0 0 0 40 19 1 0 0 0 0 41 20 2 0 0 0 0 22 42 1 6 0 0 0 24 43 1 1 0 0 0 44 27 1 0 0 0 0 52 12 1 0 0 0 0 53 13 1 0 0 0 0 54 17 1 0 0 0 0 54 28 1 0 0 0 0 23 55 1 1 0 0 0 57 45 1 0 0 0 0 57 46 1 0 0 0 0 57 47 2 0 0 0 0 57 55 1 0 0 0 0 58 48 1 0 0 0 0 58 49 2 0 0 0 0 58 52 1 0 0 0 0 58 56 1 0 0 0 0 59 50 1 0 0 0 0 59 51 2 0 0 0 0 59 53 1 0 0 0 0 59 56 1 0 0 0 0 60 10 1 0 0 0 0 60 20 1 0 0 0 0 61 3 1 0 0 0 0 62 4 1 0 0 0 0 17 63 1 6 0 0 0 22 64 1 1 0 0 0 23 65 1 1 0 0 0 24 66 1 1 0 0 0 28 67 1 6 0 0 0 M END > CHEM041990 > chemdb > [H]\C(CC(O)=O)=C(/[H])CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O > InChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/b4-3-/t17-,22-,23-,24+,28-/m1/s1 > IFFFDKYRRUVOFP-KIOIQADTSA-N > C29H44N7O20P3S > 935.68 > 935.157469013 > 22 > 104 > 83.41760384902322 > 0 > 10 > 0 > 0 > (3Z)-8-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-6,8-dioxooct-3-enoic acid > 0.05 > -3.7126069498987815 > -2.23 > 1 > 3 > -5 > 1.8904361045419646 > 0.8195332246157041 > 4.916769684336212 > 424.9800000000001 > 204.35850000000013 > 26 > 0 > 5.46e+00 g/l > (3Z)-8-({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-6,8-dioxooct-3-enoic acid > 0 > 3-oxo-5,6-dehydrosuberyl-CoA $$$$