Mrv1652306242117183D 73 74 0 0 0 0 999 V2000 -8.3675 1.2103 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7513 1.2326 -0.9121 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1185 -0.0164 -1.3652 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0580 -0.6710 -0.6184 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7652 -0.0007 -0.3184 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8394 1.1915 0.5698 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5800 1.8888 0.8711 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4786 1.3401 1.6426 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7968 0.1190 1.2122 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7098 -0.1971 2.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3571 -0.5166 1.2191 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1484 -1.6440 1.7948 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2926 -2.0569 0.8773 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0756 -3.1872 1.4671 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1839 -3.6515 0.6164 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3743 -2.8484 0.3244 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2495 -1.5171 -0.3275 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6744 -0.9611 -0.6415 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4849 0.3688 -1.2993 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7591 1.3731 -0.4610 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6309 2.6617 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1023 2.7593 -2.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9825 3.6953 -0.5569 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 -0.9600 0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 0.0369 -0.1342 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5286 1.2488 -0.6610 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9937 1.1396 -0.4334 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1172 0.7749 1.0500 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3920 0.7790 1.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7655 0.6962 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3812 0.7534 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4786 2.2692 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7066 1.3112 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2281 2.1392 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7141 0.1985 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9219 -0.7843 -1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7708 -1.6074 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3973 -1.1342 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0598 -0.7392 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2359 0.2889 -1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3287 0.8142 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5765 1.9497 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1973 2.3226 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8533 2.8982 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 1.1106 2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 2.1654 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 -0.7529 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 -2.4913 1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5601 -1.3234 2.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8623 -2.4623 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9097 -1.2022 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 -2.8944 2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3974 -4.0858 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4934 -4.7163 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 -3.8988 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0438 -3.4699 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0559 -2.7808 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9267 -0.7978 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6920 -1.4672 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1899 -0.8387 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1796 -1.6461 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4911 0.7727 -1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9039 0.1932 -2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2521 1.4841 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6935 1.0610 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3052 4.0481 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9091 -0.4117 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 2.1964 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 1.4037 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 2.1397 -0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3701 0.3511 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 1.6426 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6825 1.7027 1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 11 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 25 9 1 0 0 0 0 28 11 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 6 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 23 66 1 0 0 0 0 25 67 1 6 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 1 0 0 0 29 73 1 0 0 0 0 M END > NP0015300 > NP-MRD > [H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]12O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O1)C([H])([H])C([H])([H])[C@]2([H])O[H] > InChI=1S/C24H44O5/c1-2-3-4-5-9-12-15-20-21-17-18-22(25)24(28-20,29-21)19-14-11-8-6-7-10-13-16-23(26)27/h20-22,25H,2-19H2,1H3,(H,26,27)/t20-,21+,22-,24-/m0/s1 > KIMHBIAVZVBRQI-KHUIQGCPSA-N > C24H44O5 > 412.611 > 412.318874517 > 5 > 73 > 49.38279495455769 > 0 > 2 > 0 > 0 > 10-[(1R,4S,5S,7S)-4-hydroxy-7-octyl-6,8-dioxabicyclo[3.2.1]octan-5-yl]decanoic acid > 6.01 > 6.794909466666668 > -5.56 > 0 > 2 > -1 > 13.245885993355877 > 4.952019653413723 > -3.5660494674717382 > 75.99000000000001 > 114.51109999999998 > 17 > 0 > 1.15e-03 g/l > 10-[(1R,4S,5S,7S)-4-hydroxy-7-octyl-6,8-dioxabicyclo[3.2.1]octan-5-yl]decanoic acid > 0 > NP0015300 > Paecilonic acid A $$$$