Mrv1652309022216512D 58 59 0 0 1 0 999 V2000 -10.4879 15.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1010 14.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9295 13.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5426 13.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3710 12.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9841 12.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8126 11.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0280 10.9707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4257 10.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2542 9.8667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.5005 9.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7860 9.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5867 8.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9736 8.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3937 8.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7292 7.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2443 7.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4238 7.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8718 7.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9389 6.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1184 6.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6335 5.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8130 6.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4775 6.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3281 5.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5076 5.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0227 4.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2022 4.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7173 4.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0529 3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8968 4.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4119 3.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5914 3.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1065 3.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4421 2.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2860 3.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 2.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 2.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 3.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9037 4.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 3.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 3.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 2.2771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0396 1.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 3.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8974 1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6119 2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3264 1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 1.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9742 1.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8062 9.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5633 8.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4787 9.7315 0.0000 C 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 2 0 0 0 0 7 9 1 0 0 0 0 10 9 1 1 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 6 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 43 53 1 0 0 0 0 38 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 15 56 1 0 0 0 0 10 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 M END > NP0157473 > NP-MRD > CCCCCCC(=O)O[C@H]1C(=O)C(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C/C2=C(C)C(=O)[C@H](OC(=O)CCCCCC)C2(C)C)C1(C)C > InChI=1S/C52H72O6/c1-13-15-17-19-31-45(53)57-49-47(55)41(7)43(51(49,9)10)35-33-39(5)29-23-27-37(3)25-21-22-26-38(4)28-24-30-40(6)34-36-44-42(8)48(56)50(52(44,11)12)58-46(54)32-20-18-16-14-2/h21-30,33-36,49-50H,13-20,31-32H2,1-12H3/b22-21+,27-23+,28-24+,35-33-,36-34+,37-25+,38-26+,39-29+,40-30+/t49-,50-/m0/s1 > OHWSQSXJBLKDMQ-CRQDQDEISA-N > C52H72O6 > 793.142 > 792.532890038 > 4 > 130 > 97.50499536664407 > 0 > 0 > 0 > 0 > (1R)-3-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(heptanoyloxy)-2,5,5-trimethyl-3-oxocyclopent-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,2,4-trimethyl-5-oxocyclopent-3-en-1-yl heptanoate > 9.47 > 13.309931960666669 > -6.60 > 0 > 2 > 0 > 18.42936322458814 > 17.82730323326018 > -5.4596125269102 > 86.74000000000001 > 250.83740000000014 > 24 > 0 > 2.01e-04 g/l > (1R)-3-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(heptanoyloxy)-2,5,5-trimethyl-3-oxocyclopent-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,2,4-trimethyl-5-oxocyclopent-3-en-1-yl heptanoate > 0 > NP0157473 > (1r)-3-[(1z,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4r)-4-(heptanoyloxy)-2,5,5-trimethyl-3-oxocyclopent-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,2,4-trimethyl-5-oxocyclopent-3-en-1-yl heptanoate $$$$