Mol:FL7AAGGL0025
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 67 72 0 0 0 0 0 0 0 0999 V2000 -1.3512 1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 0.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 0.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 1.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 0.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 1.6539 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.4301 1.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 1.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 2.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 2.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 2.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9073 1.6537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 2.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 -0.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2901 -0.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 3.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1300 1.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9425 0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 -0.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 -0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5245 -0.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 -0.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7627 0.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5371 -0.1872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3537 -0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8004 -1.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4184 -1.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6988 -2.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6552 -1.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 -2.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5119 -2.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1623 -1.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 -2.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1623 -3.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 -2.5537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5412 -0.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 -1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6355 -1.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1198 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 -0.6345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9622 -0.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 -1.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7486 -1.2509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3293 -1.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 -0.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 0.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0221 0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 0.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0221 1.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 1.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 1.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 2.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6259 -1.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2603 -1.2341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6259 -2.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1982 -2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8004 -2.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1982 -3.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 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 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 1 17 1 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 20 8 1 0 0 0 0 15 21 1 0 0 0 0 13 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 25 26 1 1 0 0 0 27 26 1 1 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 23 29 1 0 0 0 0 28 30 1 0 0 0 0 27 31 1 0 0 0 0 26 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 38 1 0 0 0 0 41 44 1 0 0 0 0 20 24 1 0 0 0 0 45 46 1 1 0 0 0 46 47 1 1 0 0 0 48 47 1 1 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 45 1 0 0 0 0 45 51 1 0 0 0 0 46 52 1 0 0 0 0 47 53 1 0 0 0 0 48 19 1 0 0 0 0 50 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 51 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 2 0 0 0 0 S SKP 8 ID FL7AAGGL0025 KNApSAcK_ID C00006888 NAME Dimalonylawobanin CAS_RN 128508-49-6 FORMULA C42H41O25 EXACTMASS 945.1936918619999 AVERAGEMASS 945.75994 SMILES c(c(OC(C(O)6)OC(C(OC(CC(O)=O)=O)C(O)6)COC(=O)CC(O)=O)1)c(cc([o+1]2)c1cc(OC(O4)C(C(C(O)C4COC(=O)C=Cc(c5)ccc(c5)O)O)O)c(c(c3)cc(c(O)c3O)O)2)O M END