Mol:FL3FACDS0003
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 43 47 0 0 0 0 0 0 0 0999 V2000 -0.7270 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1707 -1.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3856 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3856 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1707 -0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9419 -1.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4982 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4982 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9419 -0.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9419 -2.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2831 -0.5777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 -0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 -0.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2886 -0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2886 0.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 0.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 0.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0541 1.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5515 1.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2877 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1757 0.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1294 1.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 2.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 2.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9300 0.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 -0.8954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1707 -2.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3607 -0.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9895 -1.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9392 -0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3140 -0.5972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7816 -0.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8745 -0.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5681 -1.2137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 -1.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1801 -0.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3832 -0.2733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1004 1.0699 0.0000 O 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 1 12 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 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 13 9 1 0 0 0 0 16 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 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 6 23 1 0 0 0 0 15 29 1 0 0 0 0 3 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 34 12 1 0 0 0 0 36 40 1 0 0 0 0 40 41 1 0 0 0 0 25 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 -6.7725 6.1966 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 -5.8588 5.7100 S SKP 8 ID FL3FACDS0003 KNApSAcK_ID C00006202 NAME Orientin 7-glucoside CAS_RN 61361-16-8 FORMULA C27H30O16 EXACTMASS 610.153384912 AVERAGEMASS 610.5175 SMILES C(C1O)(C(O)C(c(c42)c(OC(C5O)OC(C(O)C5O)CO)cc(O)c2C(C=C(O4)c(c3)ccc(O)c3O)=O)OC1CO)O M END
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