Mol:FL1AACGS0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 43 47 0 0 0 0 0 0 0 0999 V2000 -0.0120 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 0.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5312 1.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0505 0.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0505 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5312 -0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5582 0.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9106 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5582 0.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5697 1.1063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2362 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 -0.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 -0.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4373 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 1.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 1.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0368 0.5068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7025 -0.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 1.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1518 0.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1016 0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4763 1.1479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9439 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0368 0.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7304 0.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3111 0.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4368 1.5460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 -0.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 -0.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1618 -1.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6273 -1.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 -1.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4863 -0.7908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9539 -1.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0468 -1.1858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7404 -1.4073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 -1.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3424 1.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5455 1.4718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3524 -0.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5555 -0.4669 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 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 2 1 0 0 0 0 4 10 1 0 0 0 0 8 11 2 0 0 0 0 11 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 15 18 1 0 0 0 0 7 19 2 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 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 10 1 0 0 0 0 16 29 1 0 0 0 0 6 30 1 0 0 0 0 31 32 1 1 0 0 0 32 33 1 1 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 30 34 1 0 0 0 0 25 40 1 0 0 0 0 40 41 1 0 0 0 0 36 42 1 0 0 0 0 42 43 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 40 41 M SBL 1 1 44 M SMT 1 ^CH2OH M SBV 1 44 -6.9857 6.6630 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 42 43 M SBL 2 1 46 M SMT 2 ^CH2OH M SBV 2 46 -6.9857 6.6630 S SKP 8 ID FL1AACGS0005 KNApSAcK_ID C00008049 NAME Aureusidin 4,6-diglucoside CAS_RN 89648-26-0 FORMULA C27H30O16 EXACTMASS 610.153384912 AVERAGEMASS 610.5175 SMILES c(c(C=c(o5)c(c(c45)c(cc(c4)OC(C3O)OC(CO)C(C(O)3)O)OC(C2O)OC(CO)C(C2O)O)=O)1)c(c(O)cc1)O M END