Marvin 10071314162D 40 43 0 0 1 0 999 V2000 11.1025 -9.7918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9026 -10.0085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6902 -9.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8243 -11.9070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6608 -14.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2525 -13.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8396 -14.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5441 -12.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5441 -13.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2562 -11.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9682 -12.3169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9692 -13.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6803 -13.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3948 -13.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6782 -11.9012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3935 -12.3197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4013 -10.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6790 -11.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1165 -11.0837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1085 -11.9133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8948 -12.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3891 -11.5111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9080 -10.8352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6143 -9.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3315 -9.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0432 -9.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7604 -9.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4721 -9.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7658 -10.8145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7317 -10.8336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6733 -12.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3858 -11.4919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1025 -12.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1108 -10.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9608 -11.4919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6088 -8.7663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9664 -10.6591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8297 -13.5546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4692 -10.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2140 -11.5192 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 2 3 1 6 0 0 0 2 1 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 2 1 0 0 0 0 8 9 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 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 8 4 1 0 0 0 0 11 15 1 0 0 0 0 24 36 2 0 0 0 0 12 13 2 0 0 0 0 18 37 2 0 0 0 0 13 14 1 0 0 0 0 9 38 2 0 0 0 0 14 16 1 0 0 0 0 27 39 1 0 0 0 0 15 16 1 0 0 0 0 22 40 1 6 0 0 0 M END > CHEBI:3947 > cucurbitacin I > A cucurbitacin that is 9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5,23-triene substituted by hydroxy groups at positions 2, 16, 20 and 25 and oxo groups at positions 1, 11 and 22. > 3 > (4R,9beta,16alpha,23E)-2,16,20,25-tetrahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5,23-triene-1,11,22-trione > C30H42O7 > 514.65030 > 514.29305 > 0 > CC(C)(O)\C=C\C(=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/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1 > NISPVUDLMHQFRQ-MKIKIEMVSA-N > 2222-07-3 > 3229948 > 2222-07-3 > C08800 > C00003689 > 19843642; 21062915; 22328572; 23478800 $$$$