Mol:PR100806
From Metabolomics.JP
ACD/Labs04270909042D 32 34 0 0 1 0 0 0 0 0 1 V2000 8.2231 -7.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2231 -8.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0557 -9.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8884 -8.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8884 -7.7597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0557 -7.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9231 -9.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9484 -8.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7811 -9.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6137 -8.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6137 -7.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7811 -7.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9484 -7.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4435 -7.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2732 -7.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1030 -7.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4435 -6.2892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9327 -7.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9327 -8.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7653 -9.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5980 -8.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5980 -7.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7653 -7.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4277 -9.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7653 -10.1266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7811 -6.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1187 -7.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3904 -9.2019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0557 -6.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3904 -7.2790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0557 -10.1634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2231 -5.8369 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 1 0 0 0 0 5 6 1 0 0 0 0 6 1 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 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 21 24 1 0 0 0 0 20 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 4 7 1 1 0 0 0 2 28 1 1 0 0 0 6 29 1 1 0 0 0 1 30 1 6 0 0 0 3 31 1 6 0 0 0 29 32 1 0 0 0 0 S SKP 7 CAS_RN 535-96-6 NAME Marein ID PR100806 FORMULA C21H22O11 EXACTMASS 450.116211546 AVERAGEMASS 450.39278 SMILES OCC(O1)C(O)C(O)C(O)C1Oc(c3)c(O)c(O)c(c3)C(=O)C=Cc(c2)cc(O)c(O)c2 M END