Ketcher 10241611442D 1 1.00000 0.00000 0 23 25 0 1 0 999 V2000 9.9199 -5.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9199 -4.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0414 -6.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0414 -4.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7710 -6.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7710 -4.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1508 -4.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1508 -5.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6222 -5.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9199 -3.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6222 -4.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7553 -3.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5166 -4.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5245 -3.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6379 -2.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3775 -2.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3813 -1.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2267 -3.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0529 -7.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9199 -6.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3015 -6.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3053 -7.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4484 -5.8423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 2 10 1 1 0 0 3 8 2 0 0 0 4 7 1 0 0 0 5 9 1 0 0 0 6 11 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 12 15 2 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 3 19 1 0 0 0 1 20 1 6 0 0 22 21 2 0 0 0 23 21 1 0 0 0 8 21 1 0 0 0 M END > CHEBI:132350 > triptobenzene D > An abietane diterpenoid with formula C20H26O2, originally isolated from Tripterygium wilfordii. > 3 > 18-norabieta-3,8,11,13-tetraene-3-oic acid > (4aS,10aS)-1,4a-dimethyl-7-(propan-2-yl)-3,4,4a,9,10,10a-hexahydrophenanthrene-2-carboxylic acid > C20H26O2 > 298.420 > 298.19328 > 0 > [C@]12([C@](CCC(=C1C)C(=O)O)(C3=C(CC2)C=C(C=C3)C(C)C)C)[H] > InChI=1S/C20H26O2/c1-12(2)14-5-8-18-15(11-14)6-7-17-13(3)16(19(21)22)9-10-20(17,18)4/h5,8,11-12,17H,6-7,9-10H2,1-4H3,(H,21,22)/t17-,20-/m0/s1 > AVELPKSDGFIWLJ-PXNSSMCTSA-N > 5576059 > 11561442 $$$$