Mrv2104 06072104193D 74 83 0 0 0 0 999 V2000 -1.4165 0.1521 1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 -1.9553 1.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9228 -2.1357 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 0.0215 -2.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5966 1.8915 -2.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4650 1.6597 -2.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2388 -0.1271 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7891 1.1533 2.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4545 0.6306 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7897 1.5358 3.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1342 0.4948 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4865 1.3936 2.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4823 1.1886 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -2.3092 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 -2.1468 -1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9411 1.5371 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6846 -1.2395 -2.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8821 -1.1675 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 1.9735 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3796 1.1420 -1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5438 1.7682 -3.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9842 -5.2114 3.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1177 -1.0224 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8639 -1.7632 -2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1072 0.8834 1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7675 2.1284 -2.4798 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6418 -3.7253 3.9142 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4668 0.2817 -0.5475 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3061 -0.2825 0.1647 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0844 -0.5791 -1.3837 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3224 -0.2008 -1.6131 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2339 1.9389 -0.4061 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8514 -1.6114 0.1009 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1723 -1.1228 -2.4963 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8761 0.1660 -0.4458 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9732 3.5417 -2.0534 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6990 -3.0335 4.7063 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4354 0.6395 0.5230 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7744 4.2329 -1.5018 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4880 -2.0464 3.8845 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6616 3.3577 -1.0472 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5071 -1.0871 3.2477 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9704 -0.6802 1.1021 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7139 0.7554 1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7690 1.9156 -1.4980 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2794 -1.7672 2.6974 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1710 -1.4385 0.0870 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8357 -0.9082 0.8779 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4175 -1.2229 -0.7732 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5844 -0.6920 -1.2516 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8687 1.2048 -1.5183 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6292 0.8112 -1.1188 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1002 0.6266 -0.7496 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8365 -0.1971 -1.7609 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0831 2.5705 -4.7560 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3185 -5.8273 4.9076 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3674 -2.7624 -2.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6758 3.2667 -0.3446 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0866 3.6516 -1.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1462 -2.4532 5.8246 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4516 1.3804 -0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3237 5.2531 -2.3749 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3445 -2.6458 2.9911 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5256 3.3885 0.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0800 -0.1621 4.2305 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8412 1.0977 1.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8262 -1.4282 -1.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4178 1.9075 -2.7203 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3136 -3.1361 2.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5291 1.3232 -1.4911 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2074 0.2999 -0.0884 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9567 -0.8394 -0.1612 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1619 -1.3968 1.3567 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 0.1480 -3.1806 O 0 0 0 0 0 0 0 0 0 0 0 0 1 48 1 0 0 0 0 2 48 1 0 0 0 0 49 3 1 1 0 0 0 50 4 1 6 0 0 0 51 5 1 6 0 0 0 52 6 1 6 0 0 0 53 7 1 1 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 25 2 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 29 13 1 6 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 50 1 0 0 0 0 16 52 1 0 0 0 0 30 17 1 6 0 0 0 34 17 1 1 0 0 0 31 18 1 1 0 0 0 18 49 1 0 0 0 0 19 32 1 0 0 0 0 19 53 1 0 0 0 0 20 35 1 0 0 0 0 20 51 1 0 0 0 0 26 21 1 6 0 0 0 21 55 1 0 0 0 0 27 22 1 6 0 0 0 22 56 1 0 0 0 0 23 28 1 0 0 0 0 23 67 1 0 0 0 0 24 49 1 0 0 0 0 24 57 2 0 0 0 0 25 44 1 0 0 0 0 26 36 1 0 0 0 0 26 68 1 0 0 0 0 27 37 1 0 0 0 0 27 69 1 0 0 0 0 28 38 1 0 0 0 0 28 70 1 6 0 0 0 29 48 1 0 0 0 0 29 50 1 0 0 0 0 30 50 1 0 0 0 0 30 52 1 0 0 0 0 31 51 1 0 0 0 0 31 54 1 0 0 0 0 32 51 1 0 0 0 0 32 58 1 6 0 0 0 33 48 1 0 0 0 0 33 72 1 6 0 0 0 34 54 1 0 0 0 0 34 74 1 0 0 0 0 35 49 1 0 0 0 0 35 71 1 6 0 0 0 36 39 1 0 0 0 0 36 59 1 1 0 0 0 37 40 1 0 0 0 0 37 60 1 1 0 0 0 38 43 1 0 0 0 0 38 61 1 6 0 0 0 39 41 1 0 0 0 0 39 62 1 6 0 0 0 40 42 1 0 0 0 0 40 63 1 6 0 0 0 41 45 1 0 0 0 0 41 64 1 1 0 0 0 42 46 1 0 0 0 0 42 65 1 1 0 0 0 43 47 1 0 0 0 0 43 73 1 6 0 0 0 44 66 2 0 0 0 0 44 71 1 0 0 0 0 45 68 1 0 0 0 0 45 70 1 6 0 0 0 46 69 1 0 0 0 0 46 73 1 6 0 0 0 47 67 1 0 0 0 0 47 72 1 6 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 74 1 6 0 0 0 M END > PHUB000160 > phytohub > CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@H]2O[C@]22[C@@H]3C[C@@](C)(C=O)[C@H](C[C@]3(C)[C@@H](O)C[C@@]12C)OC(=O)C1=CC=CC=C1)O[C@@H]1OC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O > InChI=1/C54H80O20/c1-48(2)29-13-16-52(6)30(17-34-54(74-34)31-18-49(3,24-57)35(71-44(66)25-11-9-8-10-12-25)20-51(31,5)32(58)19-53(52,54)7)50(29,4)15-14-33(48)72-47-43(73-46-42(65)40(63)37(60)27(22-56)69-46)38(61)28(23-67-47)70-45-41(64)39(62)36(59)26(21-55)68-45/h8-12,24,26-43,45-47,55-56,58-65H,13-23H2,1-7H3/t26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46+,47+,49+,50+,51+,52-,53+,54-/s2 > RTMPAEPNXWUCGZ-STYRTNSYNA-N > C54H80O20 > 1049.214 > 1048.524294976 > 19 > 154 > -2.4563930166651404e-05 > 112.91494742248183 > 0 > 10 > 0 > 0 > (2S,3R,4aR,4bS,5aR,6aR,6bR,9S,10aR,12aR,12bS,14S,14aS)-3-formyl-14-hydroxy-9-{[(2S,3R,4S,5S)-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-3,6b,10,10,12a,12b,14a-heptamethyl-icosahydro-1H-piceno[13,12b-b]oxiren-2-yl benzoate > 1.75 > 1.1987563123333356 > -3.97 > 1 > 0 > 10 > 0 > 12.3582754835701 > 11.873923173185984 > -2.9810835766873387 > 313.58 > 255.28200000000004 > 12 > 0 > 1.13e-01 g/l > avenacin B-2 > 0 $$$$