Mrv1572004261606512D 86 88 0 0 1 0 999 V2000 -10.7906 9.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1817 17.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5317 17.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0762 10.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3617 9.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6472 10.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9328 9.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2183 10.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5038 9.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7893 10.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7893 11.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0749 11.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0749 12.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3604 12.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3604 13.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0749 14.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0749 14.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3604 15.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3604 16.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6459 16.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 16.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 16.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5025 16.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4988 16.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2132 16.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 16.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6409 16.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5001 21.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3567 18.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6714 24.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0308 24.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2145 22.3717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7843 16.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7880 16.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3365 25.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5203 22.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9682 22.0362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3567 16.5967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0902 25.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2503 24.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6422 16.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1078 23.3638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3567 17.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1764 26.2655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 16.5967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9277 16.5967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7576 24.9601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9177 23.8040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5828 25.4450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4433 24.1174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 15.3592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7880 17.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3407 22.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0711 16.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6422 15.3592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9746 21.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0787 20.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9136 20.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1981 20.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3731 21.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8961 19.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2461 19.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5001 21.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0711 18.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3008 23.1922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1397 21.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0711 20.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5267 20.6772 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.7856 20.7217 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.0711 19.4842 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 16.1842 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2183 11.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5038 9.1717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5038 11.6467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3604 11.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6459 12.4717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6459 14.1217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7893 15.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6459 14.9467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6459 17.4217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 15.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2577 21.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8159 21.8791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7967 22.8432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6422 17.0092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9316 23.4069 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 2 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 25 24 1 0 0 0 0 27 26 1 0 0 0 0 32 28 1 1 0 0 0 33 24 1 0 0 0 0 34 23 1 0 0 0 0 37 32 1 0 0 0 0 37 36 1 0 0 0 0 39 35 2 0 0 0 0 40 35 1 0 0 0 0 41 38 1 0 0 0 0 42 36 1 0 0 0 0 43 2 1 0 0 0 0 43 3 1 0 0 0 0 43 29 1 0 0 0 0 43 38 1 0 0 0 0 44 39 1 0 0 0 0 45 26 1 4 0 0 0 45 33 2 0 0 0 0 46 25 1 4 0 0 0 46 41 2 0 0 0 0 47 30 2 0 0 0 0 47 39 1 0 0 0 0 48 30 1 0 0 0 0 48 40 2 0 0 0 0 49 31 2 0 0 0 0 49 35 1 0 0 0 0 50 31 1 0 0 0 0 50 40 1 0 0 0 0 42 50 1 1 0 0 0 51 33 1 0 0 0 0 52 34 2 0 0 0 0 53 36 1 0 0 0 0 38 54 1 6 0 0 0 55 41 1 0 0 0 0 63 28 1 0 0 0 0 64 29 1 0 0 0 0 65 32 1 0 0 0 0 65 42 1 0 0 0 0 37 66 1 6 0 0 0 68 56 1 0 0 0 0 68 57 1 0 0 0 0 68 58 2 0 0 0 0 68 66 1 0 0 0 0 69 59 1 0 0 0 0 69 60 2 0 0 0 0 69 63 1 0 0 0 0 69 67 1 0 0 0 0 70 61 1 0 0 0 0 70 62 2 0 0 0 0 70 64 1 0 0 0 0 70 67 1 0 0 0 0 71 27 1 0 0 0 0 71 34 1 0 0 0 0 72 8 1 0 0 0 0 73 9 1 0 0 0 0 74 11 1 0 0 0 0 75 12 1 0 0 0 0 76 14 1 0 0 0 0 77 15 1 0 0 0 0 78 17 1 0 0 0 0 79 18 1 0 0 0 0 80 20 1 0 0 0 0 81 21 1 0 0 0 0 32 82 1 6 0 0 0 83 36 1 0 0 0 0 37 84 1 6 0 0 0 38 85 1 6 0 0 0 42 86 1 6 0 0 0 M END > CHEM036124 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCC(=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/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8+,12-11+,15-14-,18-17+,21-20+/t32-,36?,37+,38+,42-/m1/s1 > QKBTYZDPVNTERQ-HETVOLJOSA-N > C43H68N7O17P3S > 1080.03 > 1079.360525926 > 19 > 139 > 106.86159378771129 > 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-[(4E,7E,10Z,13E,16E)-docosa-4,7,10,13,16-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid > 4.11 > 0.6912728918512061 > -4.22 > 1 > 3 > -4 > 1.8898732572686043 > 0.8194786257335931 > 6.446384244317253 > 370.61000000000007 > 270.88030000000015 > 35 > 0 > 6.57e-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]-N-[2-({2-[(4E,7E,10Z,13E,16E)-docosa-4,7,10,13,16-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid > 0 > Docosa-4,7,10,13,16-pentaenoyl CoA > 30960-17-9 $$$$