Mol:Ergosterol
From Metabolomics.JP
ACD/Labs12010716552D 32 35 0 0 1 0 0 0 0 0 1 V2000 24.5310 -9.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5310 -10.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3791 -8.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3791 -11.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2273 -9.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2273 -10.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8346 -9.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8346 -10.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6827 -8.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6827 -11.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9866 -7.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9866 -8.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8346 -6.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6829 -7.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2902 -7.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2902 -8.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1383 -6.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4421 -5.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2902 -4.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1385 -5.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5939 -4.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0755 -11.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5309 -8.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3308 -10.0178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.9865 -6.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9867 -4.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5939 -3.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6827 -10.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.2902 -6.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.7458 -5.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8976 -4.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7458 -6.7381 0.0000 C 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 2 0 0 0 0 10 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 2 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 11 17 1 0 0 0 0 12 11 1 0 0 0 0 19 18 2 0 0 0 0 20 19 1 0 0 0 0 17 15 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 6 22 1 1 0 0 0 1 23 1 1 0 0 0 12 16 1 0 0 0 0 12 24 1 6 0 0 0 11 25 1 1 0 0 0 20 26 1 6 0 0 0 21 27 1 6 0 0 0 9 28 1 6 0 0 0 17 29 1 6 0 0 0 31 30 1 0 0 0 0 32 30 1 0 0 0 0 21 30 1 0 0 0 0 S SKP 5 ID Ergosterol FORMULA C28H44O EXACTMASS 396.33921603 AVERAGEMASS 396.64835999999997 SMILES [H]C(C(C=CC(C(C)C)C)C)(C4)C(C(C4)([H])1)(CCC(C3(C)2)([H])C1=CC=C2CC(O)CC3)C M END
