Mol:FLIAALNP0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 29 32 0 0 0 0 0 0 0 0999 V2000 -1.8074 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8074 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 -0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1385 -0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4178 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4178 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1385 0.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9739 -0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9739 -1.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5687 -1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1635 -1.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1635 -0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5687 0.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1385 -0.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 -0.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 0.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3637 -0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4721 0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 -1.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 -0.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9739 -1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 0.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4721 -0.3970 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 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 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 7 17 2 0 0 0 0 3 18 1 0 0 0 0 1 19 1 0 0 0 0 20 2 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 20 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 14 25 1 0 0 0 0 12 26 1 0 0 0 0 26 27 1 0 0 0 0 15 28 1 0 0 0 0 28 29 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 26 27 M SBL 1 1 29 M SMT 1 ^OCH3 M SBV 1 29 -6.7665 4.7684 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 28 29 M SBL 2 1 31 M SMT 2 OCH3 M SBV 2 31 -5.4578 5.0421 S SKP 8 ID FLIAALNP0005 KNApSAcK_ID C00009512 NAME Elongatin CAS_RN 58084-80-3 FORMULA C22H20O7 EXACTMASS 396.120902994 AVERAGEMASS 396.39 SMILES c(c3O)(c(cc(O4)c(C=CC4(C)C)3)1)C(=O)C(c(c2)c(cc(c2OC)O)OC)=CO1 M END