Mol:Mesaconitine
From Metabolomics.JP
ACD/Labs11180719352D 48 54 0 0 1 0 0 0 0 0 1 V2000 24.5310 -8.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5310 -9.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3791 -7.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3791 -10.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2273 -8.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2273 -9.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5710 -7.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8677 -7.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5709 -10.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8677 -10.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4448 -8.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4518 -6.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6747 -5.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5498 -6.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4309 -11.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1844 -11.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6703 -12.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0755 -10.3195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3791 -6.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2272 -5.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5310 -6.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4277 -6.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.9941 -7.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9655 -10.9765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6355 -8.6851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3761 -8.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6538 -4.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1425 -5.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1425 -8.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2473 -9.0325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3861 -6.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5709 -11.8137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4755 -13.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7227 -12.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5494 -9.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1674 -10.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0797 -11.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8731 -11.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0829 -4.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7387 -3.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7882 -5.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2171 -6.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5208 -6.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5208 -7.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3689 -5.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3689 -8.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2171 -7.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7796 -4.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 2 1 1 0 0 0 0 9 2 1 0 0 0 0 11 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 7 1 0 0 0 0 8 7 1 0 0 0 0 13 12 1 0 0 0 0 14 8 1 0 0 0 0 14 13 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 6 0 0 0 3 19 1 6 0 0 0 19 20 1 0 0 0 0 1 21 1 6 0 0 0 7 22 1 1 0 0 0 8 23 1 1 0 0 0 2 24 1 1 0 0 0 15 25 1 6 0 0 0 21 25 1 6 0 0 0 6 4 1 0 0 0 0 3 1 1 0 0 0 0 25 26 1 6 0 0 0 10 21 1 6 0 0 0 5 6 1 0 0 0 0 13 27 1 1 0 0 0 13 28 1 6 0 0 0 11 29 1 6 0 0 0 29 30 1 6 0 0 0 14 31 1 6 0 0 0 28 29 1 0 0 0 0 9 32 1 6 0 0 0 17 33 1 0 0 0 0 32 34 1 0 0 0 0 11 35 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 28 39 1 1 0 0 0 1 7 1 0 0 0 0 39 40 1 0 0 0 0 31 41 1 0 0 0 0 41 42 1 0 0 0 0 44 43 1 0 0 0 0 45 43 2 0 0 0 0 46 44 2 0 0 0 0 42 45 1 0 0 0 0 47 46 1 0 0 0 0 47 42 2 0 0 0 0 41 48 2 0 0 0 0 S SKP 5 ID Mesaconitine FORMULA C33H45NO11 EXACTMASS 631.299261287 AVERAGEMASS 631.71054 SMILES C(C2)(C7OC)(O)C(C(C(C(O)7)(OC(C)=O)6)(C([H])(C(C45)(C([H])3C(OC)C56)C(CC(O)C(COC)3CN4C)OC)2)[H])OC(c(c1)cccc1)=O M END
