Mol:FL5FADGL0035
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 40 43 0 0 0 0 0 0 0 0999 V2000 -2.2136 -3.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5931 -4.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1389 -3.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 -2.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9257 -2.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3799 -3.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 -2.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 -1.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -1.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 -2.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3673 -2.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8039 -1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3410 -0.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5104 -0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4362 -0.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 -1.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4138 -0.1571 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0262 -0.8285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7717 -0.6154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5216 -0.8285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9094 -0.1571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1638 -0.3701 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3132 -0.3519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4327 0.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5236 -0.3217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4015 1.1164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5187 -3.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5635 -4.4227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 -0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 -1.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 -2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 -2.4234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 -2.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 -2.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1158 -2.4076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 -1.4733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 0.1103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8413 0.7689 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 19 20 1 0 0 0 0 20 21 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 24 26 1 0 0 0 0 23 27 1 0 0 0 0 20 18 1 0 0 0 0 18 8 1 0 0 0 0 22 21 1 1 0 0 0 15 28 1 0 0 0 0 3 29 1 0 0 0 0 1 30 1 0 0 0 0 22 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 16 39 1 0 0 0 0 39 40 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 39 40 M SBL 2 1 42 M SMT 2 OCH3 M SVB 2 42 0.1268 2.4234 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 36 38 37 M SBL 1 1 39 M SMT 1 COOH M SVB 1 39 3.5764 -2.0962 S SKP 8 ID FL5FADGL0035 KNApSAcK_ID C00006006 NAME Isorhamnetin 3-(6''-malonylglucoside) CAS_RN 86555-37-5 FORMULA C25H24O15 EXACTMASS 564.111520098 AVERAGEMASS 564.4490599999999 SMILES O=C(CC(O)=O)OC[C@@H](O1)[C@H](O)C(O)C(O)[C@@H]1OC(C2=O)=C(c(c4)cc(OC)c(c4)O)Oc(c3)c2c(O)cc3O M END