102002904 CDK 0512222200 40 44 0 0 0 0 0 0 0 0999 V2000 7.0668 1.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1562 -1.0226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6961 0.1919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 -1.0226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6328 3.7533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1562 -2.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3650 2.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 -3.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 -2.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 1.3398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0376 0.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -1.4351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6106 -1.5252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6938 1.3916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1562 -0.1976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4834 2.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2772 0.8083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4643 1.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9985 2.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8605 0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1026 0.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9684 2.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 -1.4351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4417 -2.2601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9948 2.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 -2.6726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0128 -2.2601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0128 -1.4351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2465 0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6574 0.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6470 -0.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7888 2.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1371 2.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7605 1.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 -1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2408 -0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2304 -1.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0273 -0.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2512 0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 1.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 15 2 1 6 0 0 0 23 2 1 1 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 23 1 0 0 0 0 4 28 1 0 0 0 0 5 22 2 0 0 0 0 24 6 1 6 0 0 0 7 25 1 0 0 0 0 26 8 1 1 0 0 0 27 9 1 6 0 0 0 10 34 1 0 0 0 0 11 36 1 0 0 0 0 11 39 1 0 0 0 0 12 35 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 1 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 20 1 6 0 0 0 18 21 1 0 0 0 0 18 25 2 0 0 0 0 20 30 2 0 0 0 0 20 31 1 0 0 0 0 21 29 2 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 25 33 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 35 1 1 0 0 0 29 34 1 0 0 0 0 30 36 1 0 0 0 0 31 37 2 0 0 0 0 33 34 2 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 M END > CHEBI:191510 > Castavinol > 2 > 1-[(1S,9S,12R)-3,5-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-11-methyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]ethanone > C26H30O13 > 550.513 > 550.16864 > 0 > O1C([C@@]2([C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)[C@]1(OC=4C2=C(O)C=C(O)C4)C5=CC(OC)=C(O)C=C5)[H])(C)C(=O)C > InChI=1S/C26H30O13/c1-10(28)25(2)19-18-14(31)7-12(29)8-16(18)38-26(39-25,11-4-5-13(30)15(6-11)35-3)23(19)37-24-22(34)21(33)20(32)17(9-27)36-24/h4-8,17,19-24,27,29-34H,9H2,1-3H3/t17-,19+,20-,21+,22-,23-,24+,25?,26+/m1/s1 > JRJMBDKZBKOKEW-JUGFFRSZSA-N $$$$