Mol:PR100460
From Metabolomics.JP
43 47 0 0 1 0 0 0 0 0999 V2000 35.9800 -28.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9800 -27.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8600 -26.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6000 -27.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6000 -28.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8600 -29.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1000 -29.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3600 -28.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3600 -27.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1000 -26.6000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 34.8600 -30.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4100 -26.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.5500 -26.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7400 -27.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0000 -26.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0000 -25.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8100 -24.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5500 -25.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.1900 -24.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.5500 -29.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.1900 -27.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.8100 -23.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.8100 -30.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8100 -31.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0000 -32.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.1900 -31.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.1900 -30.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0000 -29.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.4500 -32.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.5500 -32.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.4500 -29.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0000 -33.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.6400 -30.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.8300 -29.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.0200 -30.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.2100 -29.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.2100 -27.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.0200 -27.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.8300 -28.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.0200 -25.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4000 -27.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.4000 -30.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.0200 -31.4300 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 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 2 10 1 0 0 0 6 11 1 0 0 0 4 12 1 0 0 0 9 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 13 18 1 0 0 0 16 19 1 0 0 0 8 20 1 0 0 0 15 21 1 0 0 0 17 22 1 0 0 0 23 20 1 6 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 23 28 1 0 0 0 26 29 1 1 0 0 24 30 1 1 0 0 27 31 1 6 0 0 25 32 1 6 0 0 31 33 1 0 0 0 34 33 1 6 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 34 39 1 0 0 0 38 40 1 1 0 0 37 41 1 6 0 0 36 42 1 1 0 0 35 43 1 1 0 0 M CHG 1 10 1 S SKP 7 CAS_RN 15674-58-5 NAME Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside) ID PR100460 FORMULA C27H31O16 EXACTMASS 611.161209944 AVERAGEMASS 611.52544 SMILES C(C5O)(O)C(C)OC(C5O)OCC(O1)C(C(C(C1Oc(c3)c([o+1]c(c4)c(c(O)cc4O)3)c(c2)cc(c(c2O)O)O)O)O)O M END
