Mol:FL3FALNP0010
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 37 41 0 0 0 0 0 0 0 0999 V2000 -1.3800 0.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 -0.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8237 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2674 -0.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2674 0.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8237 0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8452 -0.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8452 0.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 0.5347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 -1.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 1.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 1.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0487 1.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8237 -1.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9363 0.5347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 0.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 -0.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9363 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0487 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 0.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9664 -1.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9664 -2.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 -0.4472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 2.1712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8237 1.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 1.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 2.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9044 2.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7589 2.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 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 7 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 18 15 1 0 0 0 0 3 19 1 0 0 0 0 1 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 2 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 13 30 1 0 0 0 0 16 31 1 0 0 0 0 8 32 1 0 0 0 0 30 32 1 0 0 0 0 32 26 1 0 0 0 0 6 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 S SKP 8 ID FL3FALNP0010 KNApSAcK_ID C00004064 NAME Cycloheterophyllin CAS_RN 36545-53-6 FORMULA C30H30O7 EXACTMASS 502.199153314 AVERAGEMASS 502.55500000000006 SMILES c(c54)(cc(O)c(c5)O)OC(C=C(C)C)C(=C43)C(c(c2O3)c(c(C=1)c(c(CC=C(C)C)2)OC(C1)(C)C)O)=O M END