Mol:FLNFA9NP0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 31 34 0 0 0 0 0 0 0 0999 V2000 -0.9336 0.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3773 0.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 0.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 -0.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9336 -0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3773 -0.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 0.7345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3773 1.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9336 1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 1.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4898 -0.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4898 -1.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9336 -1.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3773 -1.1919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7496 -0.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3313 -0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 -1.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0458 1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1789 1.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5182 -1.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 -1.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2263 -1.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2263 -2.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 -2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2512 -2.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2512 -1.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7323 0.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3313 0.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 -0.2713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6169 -0.2713 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 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 4 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 7 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 6 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 10 18 1 0 0 0 0 9 19 1 0 0 0 0 8 20 2 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 17 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 17 1 0 0 0 0 3 28 1 0 0 0 0 16 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 29 30 31 M SBL 1 1 32 M SMT 1 COOH M SBV 1 32 -4.7640 5.4195 S SKP 8 ID FLNFA9NP0001 KNApSAcK_ID C00010269 NAME Calophyllic acid CAS_RN 11025-23-3 FORMULA C25H24O6 EXACTMASS 420.1572885 AVERAGEMASS 420.45446 SMILES CC(C)(O1)C=Cc(c34)c1c(c(c(C(C(C(C)O4)C)=O)3)O)C(c(c2)cccc2)=CC(O)=O M END