Mrv1572004261605312D 85 87 0 0 1 0 999 V2000 -1.3649 20.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3439 18.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7422 18.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 20.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 20.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5539 21.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 21.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9502 22.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5447 23.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3373 23.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5354 22.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3281 22.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5262 21.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 20.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1299 19.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5354 19.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7428 19.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 18.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3557 19.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7612 18.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9686 18.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7704 19.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0222 19.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 19.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5706 18.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1651 17.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 18.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 19.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7136 22.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7412 19.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2865 23.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8895 24.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5062 22.7643 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7780 18.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 19.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2236 24.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8403 22.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1572 22.2576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3449 17.8448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0358 25.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9428 24.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5522 17.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6115 23.5128 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5430 18.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3166 25.8327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1835 18.8745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9578 18.1881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5673 24.4259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4743 23.5054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5726 25.4190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1183 24.1638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5798 17.5016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6075 20.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6161 22.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9393 17.2728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3541 16.8152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0135 21.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 20.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6744 20.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9516 20.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4940 22.2985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5328 20.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9311 20.6744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5154 21.7347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5338 19.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7870 23.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1299 21.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9301 21.2770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4021 21.0444 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.7228 21.5059 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.7320 20.4762 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 18.9889 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 22.9932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3465 24.1372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9410 21.7347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9226 22.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1391 20.9338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9226 19.6754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5447 20.3618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3465 18.1881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3502 21.9542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9423 21.9015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1845 23.0821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7504 18.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4216 23.3568 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 2 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 26 25 1 0 0 0 0 28 27 1 0 0 0 0 33 29 1 1 0 0 0 34 25 1 0 0 0 0 35 24 1 0 0 0 0 38 33 1 0 0 0 0 38 37 1 0 0 0 0 40 36 2 0 0 0 0 41 36 1 0 0 0 0 42 39 1 0 0 0 0 43 37 1 0 0 0 0 44 2 1 0 0 0 0 44 3 1 0 0 0 0 44 30 1 0 0 0 0 44 39 1 0 0 0 0 45 40 1 0 0 0 0 46 27 1 4 0 0 0 46 34 2 0 0 0 0 47 26 1 4 0 0 0 47 42 2 0 0 0 0 48 31 2 0 0 0 0 48 40 1 0 0 0 0 49 31 1 0 0 0 0 49 41 2 0 0 0 0 50 32 2 0 0 0 0 50 36 1 0 0 0 0 51 32 1 0 0 0 0 51 41 1 0 0 0 0 43 51 1 1 0 0 0 52 34 1 0 0 0 0 53 35 2 0 0 0 0 54 37 1 0 0 0 0 39 55 1 6 0 0 0 56 42 1 0 0 0 0 64 29 1 0 0 0 0 65 30 1 0 0 0 0 66 33 1 0 0 0 0 66 43 1 0 0 0 0 38 67 1 6 0 0 0 69 57 1 0 0 0 0 69 58 1 0 0 0 0 69 59 2 0 0 0 0 69 67 1 0 0 0 0 70 60 1 0 0 0 0 70 61 2 0 0 0 0 70 64 1 0 0 0 0 70 68 1 0 0 0 0 71 62 1 0 0 0 0 71 63 2 0 0 0 0 71 65 1 0 0 0 0 71 68 1 0 0 0 0 72 28 1 0 0 0 0 72 35 1 0 0 0 0 73 8 1 0 0 0 0 74 9 1 0 0 0 0 75 11 1 0 0 0 0 76 12 1 0 0 0 0 77 14 1 0 0 0 0 78 15 1 0 0 0 0 79 17 1 0 0 0 0 80 18 1 0 0 0 0 33 81 1 6 0 0 0 82 37 1 0 0 0 0 38 83 1 6 0 0 0 39 84 1 6 0 0 0 43 85 1 6 0 0 0 M END > CHEM035599 > chemdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=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/C44H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(53)72-28-27-46-34(52)25-26-47-42(56)39(55)44(2,3)30-65-71(62,63)68-70(60,61)64-29-33-38(67-69(57,58)59)37(54)43(66-33)51-32-50-36-40(45)48-31-49-41(36)51/h8-9,11-12,14-15,17-18,31-33,37-39,43,54-55H,4-7,10,13,16,19-30H2,1-3H3,(H,46,52)(H,47,56)(H,60,61)(H,62,63)(H2,45,48,49)(H2,57,58,59)/b9-8-,12-11+,15-14+,18-17+/t33-,37?,38+,39+,43-/m1/s1 > VPDGJOHYVQUGHC-WZNJZAKMSA-N > C44H72N7O17P3S > 1096.07 > 1095.391826054 > 19 > 144 > 109.84654530992762 > 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-[(8E,11E,14E,17Z)-tricosa-8,11,14,17-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid > 4.32 > 1.4974846414805922 > -4.25 > 1 > 3 > -4 > 1.8898249384573726 > 0.8194741358254545 > 6.4453851545993315 > 370.61000000000007 > 274.36470000000014 > 37 > 0 > 6.21e-02 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-[(8E,11E,14E,17Z)-tricosa-8,11,14,17-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid > 0 > 8Z,11Z,14Z-Eicosatrienoyl-CoA > 28879-98-3 $$$$