Mol:FLIAEAGS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 37 0 0 0 0 0 0 0 0999 V2000 -3.0717 1.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5154 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9593 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9593 0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8058 0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8058 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 1.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0717 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5154 0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 -0.4501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2295 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2295 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3438 -0.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 -0.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -0.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9364 -0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5506 -0.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0773 -0.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6097 -0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 -0.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0595 -0.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6823 1.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0595 0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6823 0.3736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9362 -1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 -1.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 4 1 0 0 0 0 5 11 2 0 0 0 0 6 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 10 19 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 18 20 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 23 28 1 0 0 0 0 1 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 9 1 0 0 0 0 22 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 36 M SMT 1 CH2OH M SBV 1 36 -5.8091 3.5022 S SKP 8 ID FLIAEAGS0002 KNApSAcK_ID C00010121 NAME Irilone 4'-O-glucoside CAS_RN 50868-47-8 FORMULA C22H20O11 EXACTMASS 460.100561482 AVERAGEMASS 460.3876 SMILES O(c12)COc1c(c(C3=O)c(OC=C3c(c5)ccc(c5)OC(C(O)4)OC(CO)C(O)C4O)c2)O M END