Mol:LBF21406CV06
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 36 36 0 0 0 0 0 0 0 0999 V2000 8.9664 -0.6316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6574 -1.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4664 -2.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2754 -1.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9664 -0.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7063 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4984 -2.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0154 -0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8074 0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8564 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6485 1.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 2.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4895 3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 3.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 4.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5474 -3.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3395 -4.1570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3884 -4.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -3.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -4.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8324 0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8324 1.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0111 -1.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 -1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9147 6.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4664 -3.1704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9664 0.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 4.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6985 0.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2190 -0.2352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -1.8825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2205 6.1133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -3.4367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 -5.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 6 7 1 0 0 0 0 1 8 1 6 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 28 2 0 0 0 0 1 29 1 1 0 0 0 7 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 30 1 0 0 0 0 29 21 1 0 0 0 0 21 31 2 0 0 0 0 21 22 1 0 0 0 0 17 32 1 1 0 0 0 32 23 1 0 0 0 0 23 24 1 0 0 0 0 23 33 2 0 0 0 0 30 25 1 0 0 0 0 25 26 1 0 0 0 0 25 34 2 0 0 0 0 20 35 1 0 0 0 0 20 36 2 0 0 0 0 35 27 1 0 0 0 0 S SKP 5 ID LBF21406CV06 FORMULA C27H36O9 EXACTMASS 504.23593274999996 AVERAGEMASS 504.56934 SMILES C(C[C@](OC(C)=O)(C=1)C(=CC=C[C@@H](CCC(=O)OC)OC(C)=O)C(=O)C1)=CCCCCCOC(C)=O M END