Mol:FL2FA9NC0010
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 41 46 0 0 0 0 0 0 0 0999 V2000 -2.1640 2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8783 1.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8778 0.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1631 0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4489 0.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 1.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1626 -0.3154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 -0.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 -0.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4474 -1.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 -1.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 -1.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 -0.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -1.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4104 -1.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 -0.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6953 -0.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0389 -0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7536 -0.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 -0.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4673 0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7526 0.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0384 0.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6966 -2.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7323 -2.7764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0767 0.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 0.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 1.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6370 2.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0772 1.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 0.1692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8877 1.2469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 2.0531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 2.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 2.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4437 2.0728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 1.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1876 0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0046 -1.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 14 1 0 0 0 0 17 19 1 6 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 15 25 2 0 0 0 0 12 26 1 0 0 0 0 10 27 1 6 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 4 33 1 6 0 0 0 5 34 1 1 0 0 0 6 35 2 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 38 2 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 11 41 1 0 0 0 0 S SKP 8 ID FL2FA9NC0010 KNApSAcK_ID C00014277 NAME Leucadenone D CAS_RN 249915-39-7 FORMULA C33H32O7 EXACTMASS 540.2148033779999 AVERAGEMASS 540.60298 SMILES c(c6)ccc(c6)C(O1)CC(c(c(O)5)c(c(c(c(C)5)4)C(C(C(O4)3O)([H])C(=O)C(C(=O)C(C)(C)3)(C)C)c(c2)cccc2)1)=O M END