6441104 CDK 0425242201 51 55 0 0 0 0 0 0 0 0999 V2000 9.3190 3.8510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8711 -0.2087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2085 3.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -1.5662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1743 -0.6976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0815 1.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -1.5662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -3.2162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3136 3.6732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -4.0412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -3.2162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 -1.9787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3661 2.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8997 2.2661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6094 1.8454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1806 1.8619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1710 1.0369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2237 2.3886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0816 3.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8982 3.1414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5999 1.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4284 0.6044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8806 0.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4482 2.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1900 2.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3190 1.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0290 2.2092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6859 1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1615 0.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4388 -0.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6958 1.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9022 0.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -0.7412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8495 1.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8918 -0.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8342 2.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0773 0.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5008 1.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3923 2.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -1.9787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1975 2.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -2.8037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7556 3.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -3.2162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5219 -1.9787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5219 -2.8037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3632 2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1479 3.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -1.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1188 3.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6768 4.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20 1 1 1 0 0 0 2 23 2 0 0 0 0 27 3 1 6 0 0 0 33 4 1 6 0 0 0 40 4 1 1 0 0 0 5 35 2 0 0 0 0 6 36 2 0 0 0 0 7 40 1 0 0 0 0 7 45 1 0 0 0 0 42 8 1 6 0 0 0 9 43 1 0 0 0 0 9 50 1 0 0 0 0 44 10 1 1 0 0 0 46 11 1 6 0 0 0 12 49 1 0 0 0 0 13 50 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 1 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 15 26 1 6 0 0 0 16 17 1 0 0 0 0 16 24 1 1 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 29 1 6 0 0 0 18 20 1 0 0 0 0 18 27 1 6 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 22 28 1 0 0 0 0 22 30 1 6 0 0 0 24 31 1 0 0 0 0 27 34 1 0 0 0 0 27 36 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 30 33 1 0 0 0 0 32 35 1 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 33 35 1 0 0 0 0 36 39 1 0 0 0 0 39 41 2 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 43 47 1 0 0 0 0 43 48 1 0 0 0 0 44 46 1 0 0 0 0 45 46 1 0 0 0 0 45 49 1 1 0 0 0 50 51 1 0 0 0 0 M END > CHEBI:230752 > arvenin i > 2 > [(E,6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate > C38H56O13 > 720.853 > 720.37209 > 0 > O[C@H]1[C@@H]([C@@]2([C@]([C@H]3[C@]([C@H]4C(=CC3)C(C(=O)[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C4)(C)C)(C(=O)C2)C)(C1)C)C)[C@](O)(C)C(=O)/C=C/C(OC(=O)C)(C)C > InChI=1S/C38H56O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-13,20-24,27-30,32,39,41,44-46,48H,11,14-17H2,1-9H3/b13-12+/t20-,21-,22+,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1 > PQOVWWZVVIGRPP-BBANTJNRSA-N $$$$