Mrv1572004261619012D 70 72 0 0 1 0 999 V2000 3.2950 18.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9956 28.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1706 26.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0095 18.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7239 18.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4384 18.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1529 18.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8673 18.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5818 18.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2963 18.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0108 18.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0108 19.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7252 20.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8686 24.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5831 25.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1542 22.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4397 22.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7252 31.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8686 27.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9227 36.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0028 34.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7252 32.4477 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8686 23.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7252 20.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4153 35.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1377 33.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3927 32.9326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2976 27.0852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5015 36.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0827 35.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2976 26.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3127 33.7172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5831 27.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8341 36.9596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1542 23.3727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5831 25.8477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2552 36.8102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8364 35.5048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7479 35.1693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8278 34.3847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5831 23.3727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0108 21.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6227 34.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0121 27.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0121 25.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5418 31.6992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1558 32.0422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5203 31.0637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2647 30.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6147 30.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5667 29.8621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7417 28.4332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4397 31.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8686 28.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0578 32.9326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1773 32.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4397 29.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3488 31.8707 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.4397 30.3852 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.1542 29.1477 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.4397 21.3102 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5818 19.6602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2963 17.5977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2963 20.0727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4397 19.6602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4603 32.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9526 33.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6081 33.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5831 26.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6873 34.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 15 14 1 0 0 0 0 17 16 1 0 0 0 0 22 18 1 1 0 0 0 23 14 1 0 0 0 0 24 13 1 0 0 0 0 27 22 1 0 0 0 0 27 26 1 0 0 0 0 29 25 2 0 0 0 0 30 25 1 0 0 0 0 31 28 1 0 0 0 0 32 26 1 0 0 0 0 33 2 1 0 0 0 0 33 3 1 0 0 0 0 33 19 1 0 0 0 0 33 28 1 0 0 0 0 34 29 1 0 0 0 0 35 16 1 4 0 0 0 35 23 2 0 0 0 0 36 15 1 4 0 0 0 36 31 2 0 0 0 0 37 20 2 0 0 0 0 37 29 1 0 0 0 0 38 20 1 0 0 0 0 38 30 2 0 0 0 0 39 21 2 0 0 0 0 39 25 1 0 0 0 0 40 21 1 0 0 0 0 40 30 1 0 0 0 0 32 40 1 1 0 0 0 41 23 1 0 0 0 0 42 24 2 0 0 0 0 43 26 1 0 0 0 0 28 44 1 6 0 0 0 45 31 1 0 0 0 0 53 18 1 0 0 0 0 54 19 1 0 0 0 0 55 22 1 0 0 0 0 55 32 1 0 0 0 0 27 56 1 6 0 0 0 58 46 1 0 0 0 0 58 47 1 0 0 0 0 58 48 2 0 0 0 0 58 56 1 0 0 0 0 59 49 1 0 0 0 0 59 50 2 0 0 0 0 59 53 1 0 0 0 0 59 57 1 0 0 0 0 60 51 1 0 0 0 0 60 52 2 0 0 0 0 60 54 1 0 0 0 0 60 57 1 0 0 0 0 61 17 1 0 0 0 0 61 24 1 0 0 0 0 62 9 1 0 0 0 0 63 10 1 0 0 0 0 64 12 1 0 0 0 0 65 13 1 0 0 0 0 22 66 1 6 0 0 0 67 26 1 0 0 0 0 27 68 1 6 0 0 0 28 69 1 6 0 0 0 32 70 1 6 0 0 0 M END > CHEM039961 > chemdb > [H]\C(CCCCCC)=C(\[H])C\C([H])=C(/[H])C(=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/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/h9-10,12-13,20-22,26-28,32,43-44H,4-8,11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b10-9+,13-12+/t22-,26?,27+,28+,32-/m1/s1 > ZSJRXHRCABOSNC-UNHRTTTNSA-N > C33H54N7O17P3S > 945.81 > 945.250975475 > 19 > 115 > 89.66061492916239 > 0 > 9 > 0 > 0 > (2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(2E,5E)-dodeca-2,5-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid > 1.76 > 0.28480704248144273 > -2.32 > 1 > 3 > -4 > 1.895094733489553 > 0.8199662632309641 > 4.905023974548136 > 370.61000000000007 > 221.49720000000008 > 28 > 0 > 4.49e+00 g/l > (2R)-4-[({[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(2E,5E)-dodeca-2,5-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid > 0 > trans,cis-Lauro-2,6-dienoyl-CoA $$$$