Mol:Resibufogenin
From Metabolomics.JP
ACD/Labs11200718232D 31 36 0 0 1 0 0 0 0 0 1 V2000 27.1590 -11.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1590 -12.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0071 -10.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0071 -13.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8553 -11.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8553 -12.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4627 -11.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4627 -12.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3108 -10.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3108 -13.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6146 -9.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6146 -10.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4627 -8.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3109 -9.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9183 -9.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9183 -10.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7663 -8.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7663 -7.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6144 -6.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9182 -6.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6145 -5.4159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9182 -5.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7663 -4.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7035 -13.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1590 -10.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1589 -14.0611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4627 -10.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.6145 -8.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7663 -3.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3108 -12.0661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.7664 -11.4012 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 12 31 1 1 0 0 0 16 31 1 1 0 0 0 12 16 1 0 0 0 0 S SKP 5 ID Resibufogenin FORMULA C24H32O4 EXACTMASS 384.23005951199997 AVERAGEMASS 384.50847999999996 SMILES C(C5(C)6)([H])(CC(O)CC6)CCC(C5([H])1)(C(O4)(C42)C(C(C(C=3)=COC(=O)C3)C2)(C)CC1)[H] M END