Marvin 10071311412D 52 56 0 0 0 0 999 V2000 -3.6698 -24.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1068 -23.2909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1157 -21.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6896 -20.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9597 -22.8645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6745 -23.2872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3934 -22.8775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3976 -22.0449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6834 -21.6316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9645 -22.0414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2517 -21.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -21.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -22.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1918 -21.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 -26.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 -25.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6587 -26.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9542 -24.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9542 -25.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2421 -24.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 -24.5208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5291 -25.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 -25.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 -25.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8201 -24.1051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1049 -24.5236 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0970 -22.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 -23.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6182 -23.2877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6101 -24.1172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3964 -24.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8907 -23.7150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4096 -23.0392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1159 -21.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8331 -22.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5448 -21.7858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2620 -22.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9737 -21.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 -23.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2333 -23.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -24.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 -23.6958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -24.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -22.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 -23.6958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6685 -25.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7156 -23.7231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5393 -20.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1104 -20.9703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5340 -22.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 -22.8631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -22.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 5 1 0 0 0 0 5 6 1 0 0 0 0 25 28 1 0 0 0 0 26 30 1 0 0 0 0 29 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 29 1 0 0 0 0 33 13 1 0 0 0 0 18 19 1 0 0 0 0 13 34 1 0 0 0 0 9 10 1 0 0 0 0 34 35 1 0 0 0 0 10 11 1 1 0 0 0 35 36 1 0 0 0 0 6 1 1 1 0 0 0 36 37 1 0 0 0 0 18 20 2 0 0 0 0 37 38 1 0 0 0 0 19 16 1 0 0 0 0 37 39 1 0 0 0 0 16 22 1 0 0 0 0 33 40 1 6 0 0 0 21 20 1 0 0 0 0 25 41 1 1 0 0 0 21 22 1 0 0 0 0 26 42 1 1 0 0 0 7 2 1 6 0 0 0 30 43 1 6 0 0 0 8 3 1 1 0 0 0 29 44 1 1 0 0 0 9 4 1 6 0 0 0 21 45 1 6 0 0 0 13 12 1 0 0 0 0 19 46 2 0 0 0 0 18 1 1 0 0 0 0 21 25 1 0 0 0 0 32 47 1 6 0 0 0 22 23 2 0 0 0 0 36 48 1 1 0 0 0 23 24 1 0 0 0 0 34 49 2 0 0 0 0 24 26 1 0 0 0 0 11 50 1 0 0 0 0 25 26 1 0 0 0 0 28 51 2 0 0 0 0 13 14 1 6 0 0 0 37 52 1 0 0 0 0 M END > CHEBI:68913 > cucurbitacin J 2-O-beta-D-glucopyranoside > A triterpenoid saponin that is the β-D-glucopyranosyl derivative of cucurbitacin J. It has been isolated from Machilus yaoshansis. > 3 > (4R,9beta,16alpha,24R)-16,20,24,25-tetrahydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5-dien-2-yl beta-D-glucopyranoside > C36H54O13 > 694.80620 > 694.35644 > 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@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C > InChI=1S/C36H54O13/c1-31(2)16-9-10-21-33(5)13-18(38)28(36(8,47)23(40)12-22(39)32(3,4)46)34(33,6)14-24(41)35(21,7)17(16)11-19(29(31)45)48-30-27(44)26(43)25(42)20(15-37)49-30/h9,11,17-18,20-22,25-28,30,37-39,42-44,46-47H,10,12-15H2,1-8H3/t17-,18-,20-,21+,22-,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1 > XPEAYHKXEWXAKV-WOVCZDRSSA-N > 9110253 > 22044245 $$$$