Mol:FL1AACGS0002
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -0.0120 -0.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5312 0.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0505 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0505 -0.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5312 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5582 -0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9106 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5582 0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5697 0.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2362 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 -0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 -0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4373 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0368 0.0102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7025 -1.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 0.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1518 0.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1016 0.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4763 0.6514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9439 0.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0368 0.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7304 0.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3111 -0.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4368 1.0495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 -1.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3424 1.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5455 0.9753 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 25 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 ^CH2OH M SBV 1 34 -6.9857 6.1665 S SKP 8 ID FL1AACGS0002 KNApSAcK_ID C00008046 NAME Aureusin CAS_RN 633-15-8 FORMULA C21H20O11 EXACTMASS 448.100561482 AVERAGEMASS 448.3769 SMILES c(c1O)c(C=c(c(=O)2)oc(c3)c2c(cc(OC(O4)C(O)C(O)C(O)C4CO)3)O)ccc1O M END
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