Mrv1652302242222132D 39 42 0 0 1 0 999 V2000 0.0935 -0.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8079 -1.0030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2204 -0.2885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5784 0.4548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 0.3565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0983 0.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 -0.6155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8896 1.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2446 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5233 1.3738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6329 1.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 1.1608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3392 1.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0845 1.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1584 2.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 1.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5101 1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3815 0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 0.3565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7555 0.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0454 -0.2885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8681 -0.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4579 -1.0030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2829 -1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0454 -1.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 -1.7175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2204 -2.5425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 -2.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 -3.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 -2.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3638 -2.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0783 -2.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7928 -2.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5073 -2.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2217 -2.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9362 -2.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3954 -1.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 -2.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 -1.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 12 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 26 27 1 6 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 26 37 1 0 0 0 0 2 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 M END > NP0044709 > NP-MRD > [H][C@]12[C@]3([H])[C@@H](OO)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)C[C@@]1(OC(=O)CCCCCCC)C2(C)C > InChI=1S/C28H42O8/c1-6-7-8-9-10-11-20(30)35-27-13-17(3)28(33)19-12-16(2)24(31)26(19,32)14-18(15-29)22(36-34)21(28)23(27)25(27,4)5/h12,14,17,19,21-23,29,32-34H,6-11,13,15H2,1-5H3/t17-,19-,21+,22+,23-,26-,27+,28+/m1/s1 > HGNPIUHCHVPJFJ-WIGKQVRUSA-N > C28H42O8 > 506.636 > 506.287968312 > 7 > 78 > 56.84950962975266 > 1 > 4 > 0 > 0 > (1R,2S,6R,9R,10R,11R,13S,15R)-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,7-dien-13-yl octanoate > 3.08 > 3.032957215333333 > -3.89 > 1 > 4 > 0 > 12.372396721441191 > 11.600410695061282 > -2.770412238453167 > 133.52 > 133.911 > 10 > 0 > 6.57e-02 g/l > (1R,2S,6R,9R,10R,11R,13S,15R)-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,7-dien-13-yl octanoate > 0 > NP0044709 > Wikstrocin E $$$$