Mrv1572004261606522D 80 82 0 0 1 0 999 V2000 -0.2068 8.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1918 18.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5418 18.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 9.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 10.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 10.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 11.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 11.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 12.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 12.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 13.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 14.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 15.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 15.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 16.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 16.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5089 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2234 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5102 23.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3668 19.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6815 25.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0410 26.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2247 23.6771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7945 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3467 26.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5304 23.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9784 23.3416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3668 17.9021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1003 26.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2604 25.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6523 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1179 24.6692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3668 18.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1866 27.5709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 17.9021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9379 17.9021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7678 26.2655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9279 25.1094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5930 26.7504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4535 25.4228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 16.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 18.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3509 23.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 17.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6523 16.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9848 22.5957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0888 21.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9237 21.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2082 21.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3832 22.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9063 20.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2563 20.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5102 22.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 19.9646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3109 24.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1499 22.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 21.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5368 21.9826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.7957 22.0271 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 20.7896 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 17.4896 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 10.4771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 10.0646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 11.3021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 12.9521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 14.1896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 13.7771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 15.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 16.6646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2679 22.8533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8261 23.1845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8068 24.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6523 18.3146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9418 24.7123 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 2 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 1 0 0 0 0 19 18 1 0 0 0 0 21 20 1 0 0 0 0 23 22 1 0 0 0 0 28 24 1 1 0 0 0 29 20 1 0 0 0 0 30 19 1 0 0 0 0 33 28 1 0 0 0 0 33 32 1 0 0 0 0 35 31 2 0 0 0 0 36 31 1 0 0 0 0 37 34 1 0 0 0 0 38 32 1 0 0 0 0 39 2 1 0 0 0 0 39 3 1 0 0 0 0 39 25 1 0 0 0 0 39 34 1 0 0 0 0 40 35 1 0 0 0 0 41 22 1 4 0 0 0 41 29 2 0 0 0 0 42 21 1 4 0 0 0 42 37 2 0 0 0 0 43 26 2 0 0 0 0 43 35 1 0 0 0 0 44 26 1 0 0 0 0 44 36 2 0 0 0 0 45 27 2 0 0 0 0 45 31 1 0 0 0 0 46 27 1 0 0 0 0 46 36 1 0 0 0 0 38 46 1 1 0 0 0 47 29 1 0 0 0 0 48 30 2 0 0 0 0 49 32 1 0 0 0 0 34 50 1 6 0 0 0 51 37 1 0 0 0 0 59 24 1 0 0 0 0 60 25 1 0 0 0 0 61 28 1 0 0 0 0 61 38 1 0 0 0 0 33 62 1 6 0 0 0 64 52 1 0 0 0 0 64 53 1 0 0 0 0 64 54 2 0 0 0 0 64 62 1 0 0 0 0 65 55 1 0 0 0 0 65 56 2 0 0 0 0 65 59 1 0 0 0 0 65 63 1 0 0 0 0 66 57 1 0 0 0 0 66 58 2 0 0 0 0 66 60 1 0 0 0 0 66 63 1 0 0 0 0 67 23 1 0 0 0 0 67 30 1 0 0 0 0 68 5 1 0 0 0 0 69 6 1 0 0 0 0 70 8 1 0 0 0 0 71 9 1 0 0 0 0 72 11 1 0 0 0 0 73 12 1 0 0 0 0 74 14 1 0 0 0 0 75 15 1 0 0 0 0 28 76 1 6 0 0 0 77 32 1 0 0 0 0 33 78 1 6 0 0 0 34 79 1 6 0 0 0 38 80 1 6 0 0 0 M END > CHEM036127 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC(=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/C39H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,14-15,26-28,32-34,38,49-50H,4,7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b6-5+,9-8+,12-11+,15-14+/t28-,32?,33+,34+,38-/m1/s1 > DDHCSALWDPRVCN-YCAQXKGISA-N > C39H62N7O17P3S > 1025.94 > 1025.313575732 > 19 > 129 > 100.35478833609977 > 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-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid > 3.13 > -0.7262726953414738 > -3.55 > 1 > 3 > -4 > 1.8898389175930657 > 0.8194754295378406 > 6.45122579090359 > 370.61000000000007 > 251.35970000000012 > 32 > 0 > 2.87e-01 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-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid > 0 > Stearidonoyl-CoA $$$$