23648902 -OEChem-05102420572D 98103 0 1 0 0 0 0 0999 V2000 5.0628 5.1514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9506 0.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 0.5991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7640 7.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1212 5.5253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2190 11.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4706 14.5335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2190 14.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 11.4747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9288 3.6514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9288 2.6514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0628 2.1514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1968 2.6514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2868 2.1446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8750 3.9562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0628 4.1514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1968 3.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2787 1.1030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8750 2.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0789 1.1099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4586 3.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3599 2.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9288 4.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1857 4.9067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3433 0.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 3.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 2.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4037 1.0957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1642 5.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5179 5.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4749 6.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4534 6.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3529 12.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3529 11.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0850 11.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2190 13.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 13.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9510 11.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0850 12.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 11.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5529 11.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5529 13.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8170 11.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9510 10.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6831 11.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8170 9.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6831 10.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0188 1.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8022 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9329 3.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7148 4.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5259 4.4614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9847 4.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5862 3.5438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 0.2530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6240 1.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4124 2.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6116 1.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9195 2.7367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9195 3.5662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7835 0.1062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5818 0.1093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7681 3.1753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 3.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5488 4.6514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9288 5.2714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3088 4.6514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3783 5.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7443 0.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9145 3.1398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2993 3.7645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6745 3.1493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 2.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 2.0793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4025 0.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5259 5.4614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1848 4.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7780 5.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9578 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9793 6.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1038 6.1124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0564 5.2369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4543 6.6831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8611 6.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3707 7.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6219 13.3089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 10.8442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0172 13.3317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8170 12.6189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4141 10.1889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2200 11.8089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8170 9.3789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2200 10.1889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9372 14.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 11.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16 1 1 6 0 0 0 1 78 1 0 0 0 0 20 2 1 6 0 0 0 2 81 1 0 0 0 0 29 3 1 6 0 0 0 3 85 1 0 0 0 0 4 33 1 0 0 0 0 4 88 1 0 0 0 0 5 33 2 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 38 1 0 0 0 0 7 97 1 0 0 0 0 8 37 2 0 0 0 0 9 42 1 0 0 0 0 9 98 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 24 1 1 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 49 1 6 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 50 1 1 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 51 1 6 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 14 27 1 1 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 15 52 1 6 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 18 56 1 1 0 0 0 19 21 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 22 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 28 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 6 0 0 0 25 69 1 0 0 0 0 26 29 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 29 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 77 1 0 0 0 0 30 32 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 31 82 1 0 0 0 0 31 83 1 0 0 0 0 31 84 1 0 0 0 0 32 33 1 0 0 0 0 32 86 1 0 0 0 0 32 87 1 0 0 0 0 34 35 1 0 0 0 0 34 37 1 0 0 0 0 34 38 2 0 0 0 0 35 41 2 0 0 0 0 36 39 1 0 0 0 0 36 40 2 0 0 0 0 37 40 1 0 0 0 0 38 43 1 0 0 0 0 39 44 2 0 0 0 0 39 45 1 0 0 0 0 40 89 1 0 0 0 0 41 42 1 0 0 0 0 41 90 1 0 0 0 0 42 43 2 0 0 0 0 43 91 1 0 0 0 0 44 46 1 0 0 0 0 44 92 1 0 0 0 0 45 47 2 0 0 0 0 45 93 1 0 0 0 0 46 48 2 0 0 0 0 46 94 1 0 0 0 0 47 48 1 0 0 0 0 47 95 1 0 0 0 0 48 96 1 0 0 0 0 M END > 23648902 > 1 > 1020 > 9 > 6 > 5 > AAADcfB8PAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGDAAAAAGDBQAAAGgAACAAADxSgmAIyDoAABgCIAqDSCAACCAAkIAAIiAEGCMgMNzaGNRqCeWCl4BUIuQeI7PzPoAAACAAIAADAAAYQADAAAQAACAAAAA== > 5,7-dihydroxy-2-phenyl-chromen-4-one;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid > 5,7-dihydroxy-2-phenyl-1-benzopyran-4-one;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid > 5,7-dihydroxy-2-phenylchromen-4-one;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid > 5,7-dihydroxy-2-phenylchromen-4-one;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid > 5,7-bis(oxidanyl)-2-phenyl-chromen-4-one;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid > 5,7-dihydroxy-2-phenyl-chromone;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid > InChI=1S/C24H40O5.C15H10O4/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);1-8,16-17H/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;/m1./s1 > MHYLXENXMUPCBW-TUJRSCDTSA-N > 662.34548317 > C39H50O9 > 662.8 > CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O > C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O > 165 > 662.34548317 > 0 > 48 > 11 > 0 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 16 1 6 10 24 5 11 49 6 12 50 5 13 51 6 14 27 5 15 52 6 18 56 5 20 2 6 25 31 6 29 3 6 34 35 8 34 37 8 34 38 8 35 41 8 36 40 8 37 40 8 38 43 8 39 44 8 39 45 8 41 42 8 42 43 8 44 46 8 45 47 8 46 48 8 47 48 8 6 35 8 6 36 8 $$$$