Ketcher 01241714552D 1 1.00000 0.00000 0 42 46 0 1 0 999 V2000 19.4054 -8.3327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8987 -9.1872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8987 -7.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4188 -8.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8785 -8.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8785 -6.5453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4013 -11.4347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6665 -8.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5210 -7.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6507 -9.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5210 -6.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8121 -7.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5367 -9.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8121 -6.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6665 -6.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4268 -9.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7115 -9.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5450 -10.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3027 -7.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6949 -10.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6179 -11.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4051 -12.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3754 -6.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3754 -5.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2300 -6.8459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6664 -3.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2298 -4.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0842 -5.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9386 -4.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2298 -3.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7931 -3.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7931 -2.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3754 -2.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3754 -3.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9386 -3.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2298 -1.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9386 -1.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0842 -2.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7931 -5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9386 -0.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5209 -3.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5209 -4.8861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 1 4 1 0 0 0 5 12 1 0 0 0 5 19 1 0 0 0 6 14 1 0 0 0 6 19 1 0 0 0 7 18 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 12 1 0 0 0 9 11 1 0 0 0 9 4 2 0 0 0 10 13 1 0 0 0 10 17 1 0 0 0 11 15 2 0 0 0 12 14 2 0 0 0 13 16 2 0 0 0 13 18 1 0 0 0 4 16 1 0 0 0 14 15 1 0 0 0 17 20 2 0 0 0 18 21 2 0 0 0 20 21 1 0 0 0 11 23 1 0 0 0 27 24 1 1 0 0 24 23 1 0 0 0 25 23 2 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 29 35 2 0 0 0 29 39 1 0 0 0 30 34 2 0 0 0 31 32 1 0 0 0 31 35 1 0 0 0 32 37 1 0 0 0 33 34 1 0 0 0 33 36 1 0 0 0 34 41 1 0 0 0 36 38 1 0 0 0 37 38 2 0 0 0 37 40 1 0 0 0 41 42 2 0 0 0 M CHG 2 1 1 2 -1 M END > CHEBI:132825 > aristoloterpenate-I > A sesquiterpenoid obtained by formal condensation of the carboxy group of aristolochic acid with the hydroxy group of (1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-ol. > 3 > Aristoloterpenate I; (-)-Aristoloterpenate I > (1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl 8-methoxy-6-nitro-2H-phenanthro[3,4-d][1,3]dioxole-5-carboxylate > C32H31NO8 > 557.592 > 557.20497 > 0 > [N+]([O-])(=O)C1=C2C(=C3C(=C1)C(OC)=CC=C3)C=4OCOC4C=C2C(O[C@@H]5CC(=CCCC(=CCCC(=C5)C([H])=O)C)C)=O > InChI=1S/C32H31NO8/c1-19-7-4-9-20(2)13-22(14-21(17-34)10-5-8-19)41-32(35)25-16-28-31(40-18-39-28)30-23-11-6-12-27(38-3)24(23)15-26(29(25)30)33(36)37/h6,8-9,11-12,14-17,22H,4-5,7,10,13,18H2,1-3H3/b19-8+,20-9+,21-14-/t22-/m1/s1 > CNCKKGCRDGSHDH-PTDIUHGLSA-N > 184955-22-4 > 8744291 > C00027291 > 296602 > 10096848 $$$$