Mrv1652307042107073D 85 88 0 0 0 0 999 V2000 6.1427 -1.9723 -4.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4927 -1.5463 -3.1145 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0422 -1.7239 -1.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1521 -2.2770 -1.7045 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2501 -1.2271 -0.6942 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9663 -1.4930 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9735 0.2406 -0.8195 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1685 0.6641 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8712 -0.1808 1.1885 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7583 2.0617 0.5719 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8591 2.3758 1.7133 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6279 3.8750 1.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7040 1.5407 1.9588 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8774 2.0088 3.1868 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5315 1.5138 2.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5315 1.9501 3.4094 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2896 0.4249 1.9192 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4664 -0.6349 2.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4585 -0.0740 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6130 0.2357 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 0.6379 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 0.9693 -2.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 0.6440 -0.2742 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1828 -0.7043 -0.2288 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 1.2954 1.0180 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2311 2.5514 0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 0.1356 -0.6303 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7885 1.2365 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1152 0.3012 -2.0919 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6194 0.2471 -2.4006 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2636 -1.0261 -1.9977 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5988 -0.8091 -1.5737 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5231 -1.8544 -1.0213 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9941 -3.0967 -1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5525 -2.4528 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.2332 -0.2295 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7524 -1.1123 1.2646 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4191 -0.9293 1.9519 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6595 -0.3965 3.2217 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8825 -2.7655 -4.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6195 -1.0934 -4.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 -2.3811 -4.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2830 -1.7880 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 -2.0306 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9207 -2.0672 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2071 -0.5236 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9218 0.8140 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4383 0.4987 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 2.4536 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 2.6224 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5195 2.2694 2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3346 4.3117 2.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6865 4.2838 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1133 4.2339 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0969 0.5227 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 1.6092 4.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8893 3.1003 3.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3343 -1.3709 2.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 -1.2384 2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8858 -0.3110 3.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5518 1.1737 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8554 -0.9202 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1618 2.8664 -0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3076 2.3901 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0316 3.3767 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5832 2.1967 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4478 1.3580 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8600 1.0773 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 1.3556 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6459 -0.4623 -2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1508 1.1035 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6789 0.4428 -3.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4287 -1.6034 -2.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5893 -0.3719 -0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 -3.9886 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4580 -3.1964 -2.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9057 -2.8652 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4120 -2.7479 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1391 -3.3782 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9341 -1.7223 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 -1.9136 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4872 -0.3317 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1901 -2.0730 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0077 -1.9837 2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8501 -1.0979 3.9002 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 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 2 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 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 6 0 0 0 20 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 6 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 25 13 1 0 0 0 0 36 27 1 0 0 0 0 25 17 1 0 0 0 0 38 19 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 5 43 1 1 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 1 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 55 1 1 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 23 61 1 6 0 0 0 24 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 6 0 0 0 32 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 36 81 1 1 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 38 84 1 1 0 0 0 39 85 1 0 0 0 0 M END > NP0014489 > NP-MRD > [H]O[C@]1([H])C2=C(C(=O)[C@]([H])(O[H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C(=O)[C@@]23C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(C(=O)OC([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H] > InChI=1S/C31H46O8/c1-15(11-17(32)12-16(2)27(38)39-8)18-13-22(35)31(7)23-19(33)14-20-28(3,4)21(34)9-10-29(20,5)24(23)25(36)26(37)30(18,31)6/h15-16,18-21,26,33-34,37H,9-14H2,1-8H3/t15-,16+,18-,19+,20+,21+,26+,29+,30+,31+/m1/s1 > QIZQYDGATDXOSJ-IPNNGCFOSA-N > C31H46O8 > 546.701 > 546.319268441 > 7 > 85 > 59.61205008881525 > 1 > 3 > 0 > 0 > methyl (2S,6R)-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,14R,15R,16R)-5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoate > 2.78 > 2.734117499666665 > -4.64 > 1 > 4 > 0 > 14.525453729174671 > 12.8941039407398 > -0.8070047963590737 > 138.20000000000002 > 145.03660000000002 > 7 > 0 > 1.25e-02 g/l > methyl (2S,6R)-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,14R,15R,16R)-5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoate > 0 > NP0014489 > Ganodernoid E $$$$