Mol:FL7AAAGL0030
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 55 60 0 0 0 0 0 0 0 0999 V2000 -1.5627 1.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0064 0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4501 0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4501 1.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0064 1.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 1.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 1.8736 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.2186 1.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3525 1.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3525 2.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 2.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 2.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 1.8735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 2.8554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0064 -0.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0786 0.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 -0.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5137 0.1337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0956 -0.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6773 0.3397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 0.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8306 0.2388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 -0.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3302 -0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9590 -0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4245 -0.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8135 -0.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2835 -0.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 -0.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 -0.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5376 -0.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1182 -1.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8378 -0.7428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5484 -1.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 -1.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 -1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2496 -1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 -1.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -1.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 -1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -2.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 -2.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5153 -1.7539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 -1.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 -2.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -2.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1496 0.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3527 0.1979 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 21 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 24 30 1 0 0 0 0 22 20 1 0 0 0 0 31 32 1 1 0 0 0 32 33 1 1 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 34 19 1 0 0 0 0 30 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 44 1 0 0 0 0 47 50 1 0 0 0 0 41 51 2 0 0 0 0 48 52 1 0 0 0 0 52 53 1 0 0 0 0 36 54 1 0 0 0 0 54 55 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 52 53 M SBL 1 1 57 M SMT 1 ^OCH3 M SBV 1 57 -7.4201 6.1492 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 54 55 M SBL 2 1 59 M SMT 2 ^CH2OH M SBV 2 59 -7.1545 7.1216 S SKP 8 ID FL7AAAGL0030 KNApSAcK_ID C00006769 NAME Pelargonidin 3-(6''-ferulylglucoside)-5-glucoside CAS_RN 168647-43-6 FORMULA C37H39O18 EXACTMASS 771.213639444 AVERAGEMASS 771.69476 SMILES OC(C1O)C(CO)OC(Oc(c62)cc(cc([o+1]c(c(c6)OC(O4)C(C(C(O)C4COC(C=Cc(c5)ccc(O)c(OC)5)=O)O)O)c(c3)ccc(c3)O)2)O)C1O M END