Mrv1652306192122523D 75 80 0 0 0 0 999 V2000 0.8364 -8.1997 3.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 -7.0413 2.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 -6.9906 0.9230 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7845 -5.6329 0.5551 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8876 -4.4731 1.0287 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0204 -4.8538 2.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 -5.7043 3.0457 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7316 -3.3760 1.4431 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8801 -2.2360 1.4951 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5981 -0.9154 1.2138 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5224 -0.1490 0.4518 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8681 1.1875 -0.2128 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4803 2.1731 0.7910 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6952 3.5562 0.1845 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4261 4.1452 -0.4562 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8254 5.3665 -1.1061 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 4.4984 0.6538 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8779 5.1110 0.0867 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5558 6.4081 -0.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5026 4.2232 -0.9986 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5771 4.9589 -1.6088 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 3.8029 -2.0922 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2569 4.9626 -2.9133 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 3.1741 -1.5411 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7935 3.0239 -2.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 1.7630 -0.8719 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1156 0.7206 -1.8003 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3163 -0.6576 -1.1399 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0089 -1.2058 -0.5489 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9804 -1.5090 -1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2002 -2.4208 0.4075 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0493 -3.8447 -0.1045 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2441 -4.5698 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0029 -9.1523 2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6144 -8.2256 4.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2716 -7.1582 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 -7.7818 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 -5.5792 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7761 -5.5395 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 -5.7990 3.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6036 -5.2543 3.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4119 -2.1993 2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 -0.4169 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 -1.0581 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 0.0672 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6264 1.0126 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8453 2.2493 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4482 1.7931 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0727 4.2382 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5021 3.5090 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 6.1103 -0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1469 5.2270 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8687 3.6220 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6035 5.2794 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3830 6.7168 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9346 3.3320 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2118 5.2779 -2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0040 3.1087 -2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4977 5.4376 -2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 2.5165 -2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3296 2.4540 -3.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0814 3.9914 -3.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1482 1.9120 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 0.5952 -2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1059 1.0808 -2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7303 -1.3596 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0729 -0.5555 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 -2.1991 -2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 -1.9593 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2623 -0.6203 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 -2.3488 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6669 -3.8272 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 -5.5827 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9178 -4.6429 0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 -4.0379 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 26 12 1 0 0 0 0 17 15 1 0 0 0 0 24 22 1 0 0 0 0 7 6 1 0 0 0 0 29 11 1 0 0 0 0 5 6 1 1 0 0 0 5 4 1 0 0 0 0 11 10 1 0 0 0 0 10 9 1 0 0 0 0 31 29 1 0 0 0 0 4 3 1 0 0 0 0 29 30 1 6 0 0 0 3 2 1 0 0 0 0 18 19 1 0 0 0 0 31 9 1 0 0 0 0 2 7 1 0 0 0 0 24 15 1 0 0 0 0 26 27 1 0 0 0 0 12 11 1 0 0 0 0 9 8 1 0 0 0 0 5 32 1 0 0 0 0 32 31 1 0 0 0 0 29 28 1 0 0 0 0 32 33 1 0 0 0 0 28 27 1 0 0 0 0 9 42 1 1 0 0 0 20 18 1 0 0 0 0 31 71 1 1 0 0 0 20 22 1 0 0 0 0 11 45 1 1 0 0 0 18 17 1 0 0 0 0 12 46 1 6 0 0 0 24 25 1 6 0 0 0 15 16 1 6 0 0 0 24 26 1 0 0 0 0 20 21 1 0 0 0 0 15 14 1 0 0 0 0 22 23 1 0 0 0 0 14 13 1 0 0 0 0 2 1 2 3 0 0 0 13 12 1 0 0 0 0 26 63 1 1 0 0 0 5 8 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 20 56 1 1 0 0 0 18 54 1 1 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 22 58 1 6 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 19 55 1 0 0 0 0 32 72 1 6 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 16 51 1 0 0 0 0 21 57 1 0 0 0 0 23 59 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 M END > NP0029180 > NP-MRD > [H]O[C@]1([H])C([H])([H])[C@@]2(O[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@]5([H])O[C@@]6(OC([H])([H])C(=C([H])[H])C([H])([H])C6([H])[H])[C@@]([H])(C([H])([H])[H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])O[H] > InChI=1S/C27H42O6/c1-14-5-10-27(32-13-14)15(2)21-20(33-27)11-18-16-6-9-26(31)12-19(28)22(29)23(30)25(26,4)17(16)7-8-24(18,21)3/h15-23,28-31H,1,5-13H2,2-4H3/t15-,16+,17-,18-,19+,20-,21-,22+,23+,24-,25-,26-,27+/m0/s1 > QJHBFAPCBZSCME-UASLHZFFSA-N > C27H42O6 > 462.627 > 462.298139072 > 6 > 75 > 52.44177792261812 > 1 > 4 > 0 > 0 > (1'S,2R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,14'S,15'R,16'R,18'S)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-14',15',16',18'-tetrol > 0.84 > 1.8371993293333335 > -3.33 > 0 > 6 > 0 > 13.978452285555296 > 12.988545688947411 > -3.1537909808306672 > 99.38000000000001 > 123.1699 > 0 > 1 > 2.17e-01 g/l > (1'S,2R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,14'S,15'R,16'R,18'S)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-14',15',16',18'-tetrol > 0 > NP0029180 > tupichigenin A $$$$