Mol:PR101004
From Metabolomics.JP
27 28 0 0 1 0 0 0 0 0999 V2000 24.9900 -23.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9900 -24.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2024 -25.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4149 -24.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4149 -23.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2024 -22.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6460 -22.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6460 -25.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2024 -26.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9732 -27.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6460 -20.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7776 -22.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5821 -23.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3947 -22.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2035 -23.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3945 -20.9302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9911 -23.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7661 -23.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5536 -23.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5534 -25.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7784 -25.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9909 -25.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3229 -23.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1044 -23.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3095 -25.8334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7782 -27.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1905 -25.8159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 1 6 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 3 9 1 0 0 0 9 10 1 0 0 0 7 11 1 0 0 0 1 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 17 15 1 1 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 17 22 1 0 0 0 19 23 1 1 0 0 23 24 1 0 0 0 20 25 1 6 0 0 21 26 1 1 0 0 22 27 1 6 0 0 S SKP 7 CAS_RN 14364-09-1 NAME 1-O-b-D-glucopyranosyl sinapate ID PR101004 FORMULA C17H22O10 EXACTMASS 386.121296924 AVERAGEMASS 386.35058 SMILES OCC(O1)C(O)C(O)C(O)C(OC(=O)C=Cc(c2)cc(OC)c(O)c(OC)2)1 M END
