Mrv1572004261618592D 75 78 0 0 1 0 999 V2000 -4.7752 18.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2020 20.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5520 20.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1621 18.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 18.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 18.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7644 17.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3744 19.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 19.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3401 18.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 18.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5178 18.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1408 20.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9478 20.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5191 19.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2335 18.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3757 18.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6612 19.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5204 24.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3770 20.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6917 26.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0511 27.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0546 19.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 18.8720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3603 19.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2348 24.9826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8046 18.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2322 19.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3568 27.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5405 25.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9885 24.6470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3770 19.2076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1105 28.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2706 26.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6625 18.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1280 25.9746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3770 20.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1967 28.8763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0901 19.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9480 19.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7779 27.5709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9380 26.4148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6031 28.0558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4636 26.7282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1808 19.3989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8046 17.9701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2322 20.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3610 25.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0914 18.7951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6625 17.9701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9949 23.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0990 22.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9338 22.7360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2184 22.6181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3934 24.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9164 22.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2664 22.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5204 23.7451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0914 21.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3211 25.8030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1600 23.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0914 22.9201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5469 23.2880 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.8059 23.3326 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.0914 22.0951 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 18.7951 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 19.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9359 17.0031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 18.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6051 18.6585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2780 24.1587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8362 24.4899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8170 25.4540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6625 19.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9519 26.0177 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 7 5 2 0 0 0 0 8 6 1 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 11 7 1 0 0 0 0 12 9 1 0 0 0 0 14 13 1 0 0 0 0 16 15 1 0 0 0 0 18 17 1 0 0 0 0 23 10 1 0 0 0 0 23 13 1 0 0 0 0 24 11 1 6 0 0 0 24 23 1 0 0 0 0 25 14 1 0 0 0 0 25 24 1 0 0 0 0 26 19 1 1 0 0 0 27 15 1 0 0 0 0 28 12 1 0 0 0 0 31 26 1 0 0 0 0 31 30 1 0 0 0 0 33 29 2 0 0 0 0 34 29 1 0 0 0 0 35 32 1 0 0 0 0 36 30 1 0 0 0 0 37 2 1 0 0 0 0 37 3 1 0 0 0 0 37 20 1 0 0 0 0 37 32 1 0 0 0 0 38 33 1 0 0 0 0 39 17 1 4 0 0 0 39 27 2 0 0 0 0 40 16 1 4 0 0 0 40 35 2 0 0 0 0 41 21 2 0 0 0 0 41 33 1 0 0 0 0 42 21 1 0 0 0 0 42 34 2 0 0 0 0 43 22 2 0 0 0 0 43 29 1 0 0 0 0 44 22 1 0 0 0 0 44 34 1 0 0 0 0 36 44 1 1 0 0 0 45 25 2 0 0 0 0 46 27 1 0 0 0 0 47 28 2 0 0 0 0 48 30 1 0 0 0 0 32 49 1 6 0 0 0 50 35 1 0 0 0 0 58 19 1 0 0 0 0 59 20 1 0 0 0 0 60 26 1 0 0 0 0 60 36 1 0 0 0 0 31 61 1 6 0 0 0 63 51 1 0 0 0 0 63 52 1 0 0 0 0 63 53 2 0 0 0 0 63 61 1 0 0 0 0 64 54 1 0 0 0 0 64 55 2 0 0 0 0 64 58 1 0 0 0 0 64 62 1 0 0 0 0 65 56 1 0 0 0 0 65 57 2 0 0 0 0 65 59 1 0 0 0 0 65 62 1 0 0 0 0 66 18 1 0 0 0 0 66 28 1 0 0 0 0 67 5 1 0 0 0 0 68 7 1 0 0 0 0 69 23 1 0 0 0 0 24 70 1 1 0 0 0 26 71 1 6 0 0 0 72 30 1 0 0 0 0 31 73 1 6 0 0 0 32 74 1 6 0 0 0 36 75 1 6 0 0 0 M END > CHEM039952 > chemdb > [H]\C(CC)=C(\[H])C[C@]1([H])C(=O)CCC1([H])CCCCCC(=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/C37H60N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,21-24,26,30-32,36,48-49H,4,6,8-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b7-5+/t23?,24-,26+,30?,31-,32-,36+/m0/s1 > VWFUYQVGVAEVNH-QOWIYNEWSA-N > C37H60N7O18P3S > 1015.9 > 1015.292840288 > 20 > 126 > 97.73846075568159 > 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)-2-hydroxy-3,3-dimethyl-N-(2-{[2-({6-[(2S)-3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopentyl]hexanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid > 1.82 > -2.2308066268527456 > -2.35 > 1 > 4 > -4 > 1.889824938457374 > 0.8194741358254545 > 6.445385154599352 > 387.68000000000006 > 237.56820000000008 > 29 > 0 > 4.54e+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]-2-hydroxy-3,3-dimethyl-N-(2-{[2-({6-[(2S)-3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopentyl]hexanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid > 0 > OPC6-CoA $$$$