CDK 1030232203 48 53 0 0 0 0 0 0 0 0999 V2000 5.0014 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7159 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3974 -2.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7159 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4304 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4304 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1284 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3034 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4304 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8594 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8594 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5738 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8594 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5738 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3585 -0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6601 0.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8594 -2.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3585 -1.4925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6601 -2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6134 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8782 -3.1288 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4167 -2.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5270 -3.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6967 -3.2322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6551 -3.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1284 -4.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8514 -4.0426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6296 -5.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4481 -5.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 1 0 0 0 4 6 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 6 0 0 0 7 13 1 0 0 0 0 14 8 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 6 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 26 29 1 0 0 0 0 30 27 1 0 0 0 0 31 28 1 0 0 0 0 32 30 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 1 0 0 0 31 35 1 1 0 0 0 36 32 1 0 0 0 0 32 37 1 6 0 0 0 33 38 1 0 0 0 0 36 39 1 6 0 0 0 40 39 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 1 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 42 45 1 0 0 0 0 46 43 1 6 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 14 17 1 0 0 0 0 27 29 1 0 0 0 0 31 32 1 0 0 0 0 36 38 1 0 0 0 0 44 46 1 0 0 0 0 45 46 1 0 0 0 0 M END > CHEBI:224883 > HS-C > 2 > 5-[[(2R,3R,10S,12S,13R,14S,17R)-3-acetyloxy-17-[(1S,5S)-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid > C38H58O10 > 674.872 > 674.40300 > 0 > O=C(O[C@H]1[C@H](OC(=O)C)C(C2CCC3=C([C@]2(C1)C)C[C@H](O)[C@]4([C@]3(CC[C@@H]4C5[C@@H]6OC(C)(C)[C@@H](O6)CC5)C)C)(C)C)CC(O)(CC(=O)O)C > InChI=1S/C38H58O10/c1-20(39)45-31-25(46-30(43)19-35(6,44)18-29(41)42)17-36(7)24-16-27(40)38(9)22(21-10-13-28-34(4,5)48-32(21)47-28)14-15-37(38,8)23(24)11-12-26(36)33(31,2)3/h21-22,25-28,31-32,40,44H,10-19H2,1-9H3,(H,41,42)/t21?,22-,25-,26?,27+,28+,31+,32+,35?,36-,37+,38+/m1/s1 > KLBORFZHMCIDPM-XRFYSVSASA-N $$$$