Marvin 10071311442D 41 44 0 0 1 0 999 V2000 6.5390 -8.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8130 -6.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6130 -6.8738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4006 -6.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3713 -11.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9630 -10.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5502 -11.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2547 -9.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2547 -10.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9668 -8.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6788 -9.1821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6797 -10.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3909 -10.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1053 -10.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3887 -8.7664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1040 -9.1849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1118 -7.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3896 -7.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8270 -7.9490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8190 -8.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6053 -9.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0995 -8.3763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6184 -7.7005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3248 -6.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0419 -6.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7536 -6.4471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4709 -6.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1825 -6.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4763 -7.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4421 -7.6988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -9.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0963 -8.3571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8130 -9.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8213 -7.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6714 -8.3571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5403 -10.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9245 -8.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7482 -5.6221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3192 -5.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6768 -7.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1796 -7.2655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 19 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 19 1 0 0 0 0 23 3 1 0 0 0 0 8 9 1 0 0 0 0 3 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 8 10 2 0 0 0 0 27 28 1 0 0 0 0 9 6 1 0 0 0 0 27 29 1 0 0 0 0 6 12 1 0 0 0 0 23 30 1 6 0 0 0 11 10 1 0 0 0 0 15 31 1 1 0 0 0 11 12 1 0 0 0 0 16 32 1 1 0 0 0 20 33 1 6 0 0 0 19 34 1 1 0 0 0 11 35 1 6 0 0 0 3 2 1 0 0 0 0 9 36 2 0 0 0 0 8 1 1 0 0 0 0 11 15 1 0 0 0 0 22 37 1 6 0 0 0 12 13 2 0 0 0 0 26 38 1 1 0 0 0 13 14 1 0 0 0 0 24 39 2 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 18 40 2 0 0 0 0 3 4 1 6 0 0 0 27 41 1 0 0 0 0 M END > CHEBI:3948 > cucurbitacin J > A cucurbitacin that is 9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5-diene substituted by hydroxy groups at positions 2, 16, 20, 24 and 25 and oxo groups at positions 1, 11 and 22. > 3 > (4R,9beta,16alpha,24R)-2,16,20,24,25-pentahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5-diene-1,11,22-trione > C30H44O8 > 532.66560 > 532.30362 > 0 > CC(C)(O)[C@H](O)CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C > InChI=1S/C30H44O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,11,16,18-20,23,31-33,37-38H,10,12-14H2,1-8H3/t16-,18-,19+,20-,23+,27+,28-,29+,30+/m1/s1 > FBGLZDYMEULGSX-CQPOVTOMSA-N > 5979-41-9 > 9104858 > C08801 > C00003690 > LMST01010111 $$$$