Mol:PR100461
From Metabolomics.JP
ACD/Labs08070915142D 43 47 0 0 1 0 0 0 0 0 2 V2000 13.5283 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5283 -7.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3609 -7.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1936 -7.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1936 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3609 -5.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0262 -7.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8589 -7.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8589 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0262 -5.8248 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 21.7572 -8.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5899 -8.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5899 -7.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7572 -7.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9246 -7.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9246 -8.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7863 -8.4522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7572 -6.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3609 -8.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6957 -5.8248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6915 -5.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5241 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3568 -5.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3568 -4.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5241 -4.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6915 -4.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5241 -3.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1894 -4.3826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4225 -7.0176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7878 -10.6867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5185 -8.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1894 -6.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6859 -5.8073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0556 -10.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0556 -11.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8883 -12.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7209 -11.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7209 -10.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8883 -10.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0556 -9.7586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8883 -9.2779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5536 -12.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5536 -10.2393 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 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 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 15 16 1 0 0 0 0 16 11 1 0 0 0 0 14 18 1 6 0 0 0 3 19 1 0 0 0 0 1 20 1 0 0 0 0 9 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 25 27 1 0 0 0 0 24 28 1 0 0 0 0 17 8 1 0 0 0 0 13 29 1 1 0 0 0 11 30 1 1 0 0 0 12 31 1 6 0 0 0 23 32 1 0 0 0 0 18 33 1 0 0 0 0 17 16 1 6 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 34 1 0 0 0 0 34 40 1 6 0 0 0 39 41 1 6 0 0 0 37 42 1 6 0 0 0 38 43 1 1 0 0 0 34 30 1 0 0 0 0 M CHG 1 10 1 S SKP 7 CAS_RN 178275-92-8 NAME Delphinidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside) ID PR100461 FORMULA C26H29O16 EXACTMASS 597.1455598800001 AVERAGEMASS 597.4988599999999 SMILES C(C5O)(O)COC(C5O)(OC(C4O)C(OC(C4O)CO)Oc(c2)c([o+1]c(c3)c(c(O)cc3O)2)c(c1)cc(c(c1O)O)O)[H] M END
