Marvin 10071311132D 52 56 0 0 0 0 999 V2000 7.3802 -16.7938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9432 -15.9742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9343 -14.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3604 -13.4861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0903 -15.5479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3755 -15.9706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6566 -15.5608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6524 -14.7283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3666 -14.3150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0855 -14.7247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7983 -14.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6542 -14.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4542 -14.8958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2418 -14.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2125 -19.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8042 -18.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -19.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0958 -17.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0958 -18.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8079 -16.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5199 -17.2042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5209 -18.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2320 -18.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9465 -18.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2299 -16.7885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9451 -17.2070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9530 -15.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2307 -15.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6682 -15.9711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6601 -16.8005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4464 -17.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9407 -16.3984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4596 -15.7226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1659 -14.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8831 -14.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5948 -14.4692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3120 -14.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0237 -14.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3174 -15.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2833 -15.7208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2250 -17.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9375 -16.3792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6542 -17.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6625 -15.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5125 -16.3792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3815 -18.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7656 -16.4065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5893 -13.6442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1604 -13.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5160 -14.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5181 -15.5465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0208 -15.2875 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 6 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:68912 > cucurbitacin K 2-O-beta-D-glucopyranoside > A triterpenoid saponin of the type of cucurbitane glycosides isolated from Machilus yaoshansis. > 3 > (4R,9beta,16alpha,24S)-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-JYUIKDNMSA-N > 9110252 > 22044245 $$$$