Mol:Cinobufagin
From Metabolomics.JP
ACD/Labs11200718202D 35 40 0 0 1 0 0 0 0 0 1 V2000 25.6688 -11.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6688 -12.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5169 -10.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5169 -13.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3651 -11.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3651 -12.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9725 -11.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9725 -12.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8206 -10.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8206 -13.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1244 -9.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1244 -10.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9725 -8.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8207 -9.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4281 -9.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4281 -10.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2761 -8.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2761 -7.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1242 -6.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4280 -6.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1243 -5.4159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4280 -5.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2761 -4.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2133 -13.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6688 -10.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6687 -14.0611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.9725 -10.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.1243 -8.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2761 -3.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8206 -12.0661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.5799 -8.7411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2762 -11.4012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7317 -9.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8835 -8.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7317 -10.7361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 8 7 1 0 0 0 0 10 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 1 1 0 0 0 0 13 11 1 0 0 0 0 7 12 1 0 0 0 0 14 13 1 0 0 0 0 9 7 1 0 0 0 0 9 14 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 11 17 1 0 0 0 0 12 11 1 0 0 0 0 19 18 2 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 22 20 2 0 0 0 0 23 21 1 0 0 0 0 23 22 1 0 0 0 0 17 18 1 1 0 0 0 6 24 1 1 0 0 0 1 25 1 1 0 0 0 2 26 1 1 0 0 0 7 27 1 1 0 0 0 11 28 1 1 0 0 0 23 29 2 0 0 0 0 9 30 1 6 0 0 0 15 31 1 1 0 0 0 12 32 1 1 0 0 0 16 32 1 1 0 0 0 12 16 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 S SKP 5 ID Cinobufagin FORMULA C26H34O6 EXACTMASS 442.23553882 AVERAGEMASS 442.54456 SMILES C(OC(C5C(C=6)=COC(=O)C6)C(C(C52C)(C(C4)(C(C(C)(C([H])3C4)CCC(C3)O)(CC2)[H])[H])1)O1)(C)=O M END
