Mrv1652306202120453D 80 84 0 0 0 0 999 V2000 -4.0053 -1.6067 -4.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5879 -1.5865 -4.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8919 -1.3646 -3.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3834 -1.1814 -1.9355 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 -1.3322 -3.3274 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4591 -1.9376 -2.1813 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5884 -3.5128 -2.2391 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8074 -4.1824 -2.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3635 -4.0050 -3.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3092 -4.0169 -0.9267 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3578 -4.0188 0.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 -5.2363 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 -5.0641 1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 -6.3214 0.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 -3.1885 -0.5044 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6412 -4.0947 -0.2598 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4301 -2.2891 0.7414 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5643 -1.0364 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 -0.6258 1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2067 -1.4703 2.6968 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3046 -1.4698 2.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8433 -2.3161 3.6036 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 -0.4668 2.3494 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5197 0.3656 1.2736 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4331 1.5433 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9094 2.0775 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7148 3.1448 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7845 3.2998 1.5186 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0232 2.3205 2.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0262 0.7350 1.5078 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1742 1.4841 2.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5923 1.6508 0.4313 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8499 0.9498 -0.8953 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4652 1.9250 -1.7663 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6267 2.6522 -2.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 3.6668 -3.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5818 2.4918 -2.6388 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8289 -0.2395 -0.7099 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8582 -1.2002 -1.9743 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3793 -0.4888 -3.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9306 -2.2310 -1.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0560 -2.2693 -2.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4654 -1.7939 -4.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3589 -0.6394 -3.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2947 -2.4132 -3.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -1.8268 -4.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 -0.2676 -3.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1149 -1.7597 -1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4898 -3.8237 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7265 -5.2708 -2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2795 -3.9988 -3.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 -3.7397 -4.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 -3.6134 -3.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4498 -5.0985 -3.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6451 -5.0442 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 -4.7708 2.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 -4.3177 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5419 -6.0118 1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3976 -3.7805 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 -1.9229 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 -2.9068 1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6684 -1.1166 3.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4769 -2.5193 2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 -0.2484 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 1.7268 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2856 3.8527 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 2.3027 3.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 1.5171 3.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3646 1.0252 3.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 2.5214 2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 2.0518 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0238 2.5440 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 0.6009 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0990 3.1611 -4.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 4.3241 -2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7173 4.2760 -3.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8415 0.1810 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7282 0.3046 -3.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 -1.2005 -4.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 -0.0248 -3.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 15 17 1 0 0 0 0 6 7 1 0 0 0 0 17 18 1 0 0 0 0 15 10 1 0 0 0 0 7 10 1 0 0 0 0 38 18 1 0 0 0 0 10 11 1 0 0 0 0 7 8 1 6 0 0 0 6 5 1 0 0 0 0 39 38 1 0 0 0 0 5 3 1 0 0 0 0 30 24 1 0 0 0 0 7 9 1 0 0 0 0 19 20 1 0 0 0 0 3 2 1 0 0 0 0 20 21 1 0 0 0 0 3 4 2 0 0 0 0 21 23 1 0 0 0 0 25 29 2 0 0 0 0 23 24 1 0 0 0 0 30 31 1 1 0 0 0 38 33 1 0 0 0 0 29 28 1 0 0 0 0 28 27 1 0 0 0 0 27 26 2 0 0 0 0 26 25 1 0 0 0 0 24 25 1 0 0 0 0 38 77 1 1 0 0 0 15 16 1 1 0 0 0 18 19 2 0 0 0 0 11 12 1 0 0 0 0 39 40 1 6 0 0 0 12 14 2 0 0 0 0 30 32 1 0 0 0 0 2 1 1 0 0 0 0 41 42 2 0 0 0 0 12 13 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 21 22 2 0 0 0 0 34 35 1 0 0 0 0 30 19 1 0 0 0 0 35 36 1 0 0 0 0 39 6 1 0 0 0 0 35 37 2 0 0 0 0 39 41 1 0 0 0 0 15 41 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 6 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 24 64 1 6 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 6 48 1 1 0 0 0 10 55 1 6 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 9 52 1 0 0 0 0 9 53 1 0 0 0 0 9 54 1 0 0 0 0 29 67 1 0 0 0 0 27 66 1 0 0 0 0 26 65 1 0 0 0 0 16 59 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 M END > NP0035257 > NP-MRD > [H]O[C@]12C(=O)[C@](C([H])([H])[H])([C@]3([H])C(=C4C([H])([H])C(=O)O[C@@]([H])(C5=C([H])OC([H])=C5[H])[C@]4(C([H])([H])[H])C([H])([H])[C@@]3([H])OC(=O)C([H])([H])[H])C1([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H] > InChI=1S/C31H38O11/c1-15(32)40-20-13-29(5)19(10-23(35)42-25(29)17-8-9-39-14-17)18-12-31(37)26(36)30(6,24(18)20)21(11-22(34)38-7)28(3,4)27(31)41-16(2)33/h8-9,14,20-21,24-25,27,37H,10-13H2,1-7H3/t20-,21+,24-,25+,27+,29-,30+,31+/m1/s1 > BOTZVRMMHUBKCT-XNRXTNHOSA-N > C31H38O11 > 586.634 > 586.241412044 > 6 > 80 > 58.621514711267864 > 1 > 1 > 0 > 0 > methyl 2-[(1S,2S,3R,5R,6R,13R,14S,16S)-3,14-bis(acetyloxy)-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-10-en-16-yl]acetate > 2.76 > 1.8632976503333325 > -3.94 > 1 > 5 > 0 > 11.99890454902524 > -2.8888104443332616 > 155.64000000000001 > 143.9588 > 8 > 0 > 6.74e-02 g/l > methyl [(1S,2S,3R,5R,6R,13R,14S,16S)-3,14-bis(acetyloxy)-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-10-en-16-yl]acetate > 0 > NP0035257 > khayalenoid I $$$$