Mol:FL3FAACS0055
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 42 46 0 0 0 0 0 0 0 0999 V2000 -0.8920 -0.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 -1.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 -1.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 -1.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 -0.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 -0.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 -1.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -1.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -0.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 -0.6281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 -2.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 -0.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 2.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 1.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4389 0.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0313 0.7627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7307 2.3128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 0.5585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 -2.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9512 -0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5374 -0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1236 -0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1236 0.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5374 0.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9512 0.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7095 0.4076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1957 0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8245 0.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7742 0.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 0.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6166 0.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7095 0.4630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4031 0.2415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 -0.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2238 2.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8732 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1588 1.1967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 1.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 1.1728 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 1 1 0 0 0 14 15 1 1 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 13 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 6 16 1 0 0 0 0 3 21 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 22 9 1 0 0 0 0 25 28 1 0 0 0 0 29 30 1 1 0 0 0 30 31 1 1 0 0 0 32 31 1 1 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 29 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 20 1 0 0 0 0 13 38 1 0 0 0 0 34 39 1 0 0 0 0 39 40 1 0 0 0 0 18 41 1 0 0 0 0 41 42 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 39 40 M SBL 1 1 43 M SMT 1 ^CH2OH M SBV 1 43 -6.7957 6.3601 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 41 42 M SBL 2 1 45 M SMT 2 CH2OH M SBV 2 45 -6.1155 5.6066 S SKP 8 ID FL3FAACS0055 KNApSAcK_ID C00006392 NAME Flavosativaside;Vitexin 2''-O-glucoside CAS_RN 61360-94-9 FORMULA C27H30O15 EXACTMASS 594.15847029 AVERAGEMASS 594.5181 SMILES c(c3O)c(O)c(C(O4)C(OC(C(O)5)OC(CO)C(C(O)5)O)C(O)C(C4CO)O)c(c31)OC(c(c2)ccc(O)c2)=CC1=O M END
</pre>