Mol:FL7AAGGL0026
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 68 73 0 0 0 0 0 0 0 0999 V2000 -1.3512 1.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 0.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 0.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 0.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 1.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 1.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 0.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 0.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 1.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 1.8908 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.4301 1.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 1.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 1.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 2.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 2.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 2.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9073 1.8907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 2.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 -0.0360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2901 0.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 3.5272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1300 1.5639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9425 0.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -0.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 -0.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 -0.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 0.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5245 0.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 0.1507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7627 0.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5371 0.0498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3537 -0.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8004 -0.9943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4184 -1.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6988 -2.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6552 -1.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 -2.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5119 -2.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1623 -1.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 -2.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1623 -2.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 -2.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5412 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 -0.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6355 -0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1198 -0.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 -0.3975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9622 -0.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 -0.7925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7486 -1.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3293 -1.2921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 -0.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0221 1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 0.6924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0221 1.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 1.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 1.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 2.4588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6259 -1.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2603 -0.9972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6259 -2.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1982 -2.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8004 -2.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1982 -3.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1139 -3.5272 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 42 68 1 0 0 0 0 S SKP 8 ID FL7AAGGL0026 KNApSAcK_ID C00006889 NAME Salviadelphin CAS_RN 128508-45-2 FORMULA C42H41O26 EXACTMASS 961.188606484 AVERAGEMASS 961.7593400000001 SMILES c(c6)(cc(c(O)c6O)O)c([o+1]5)c(cc(c54)c(cc(O)c4)OC(C(O)3)OC(C(OC(CC(O)=O)=O)C(O)3)COC(=O)CC(O)=O)OC(C1O)OC(COC(=O)C=Cc(c2)cc(O)c(c2)O)C(C1O)O M END