CDK 1030232200 32 36 0 0 0 0 0 0 0 0999 V2000 1.4289 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0739 0.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0739 -1.7519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 -0.1105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8601 -1.5395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2726 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2726 0.6040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5452 0.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2726 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0976 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0976 0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0976 -2.2539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5101 -1.5395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5101 -0.1105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5101 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3351 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9226 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3351 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3351 -2.9684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5101 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7956 -3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7476 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7476 -3.6829 0.0000 O 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 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 6 0 0 0 12 14 1 0 0 0 0 15 12 1 0 0 0 0 12 16 1 6 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 20 1 1 0 0 0 21 17 1 6 0 0 0 22 18 1 0 0 0 0 23 18 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 6 0 0 0 23 27 1 1 0 0 0 28 24 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 28 32 1 6 0 0 0 8 9 1 0 0 0 0 13 14 1 0 0 0 0 19 23 1 0 0 0 0 21 22 1 0 0 0 0 28 31 1 0 0 0 0 M END > CHEBI:206642 > 8-[(5-carboxy-2,9-epoxy)benzyl]-2,5-dihydroxy-1,1,4a,7,8-pentamethyl-1,2,3,4,4a,6,7,8,9,10,10a-dodecahydrophenanthrene > 2 > (1R,3S,5R,8R,10S,12R,13R)-5,10-dihydroxy-4,4,8,12,13-pentamethyl-21-oxapentacyclo[11.8.1.03,8.09,22.015,20]docosa-9(22),15(20),16,18-tetraene-17-carboxylic acid > C27H36O5 > 440.580 > 440.25627 > 0 > O=C(O)C1=CC2=C(O[C@@H]3C[C@@H]4C([C@H](O)CC[C@]4(C5=C3[C@](C2)([C@@H](C[C@@H]5O)C)C)C)(C)C)C=C1 > InChI=1S/C27H36O5/c1-14-10-17(28)22-23-19(12-20-25(2,3)21(29)8-9-26(20,22)4)32-18-7-6-15(24(30)31)11-16(18)13-27(14,23)5/h6-7,11,14,17,19-21,28-29H,8-10,12-13H2,1-5H3,(H,30,31)/t14-,17+,19-,20-,21-,26-,27-/m1/s1 > MJJYRBWVKARFOM-FORJUWHVSA-N $$$$