Mol:FL7AAAGL0030
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 55 60 0 0 0 0 0 0 0 0999 V2000 | + | 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 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 | + | -1.5627 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 | + | -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 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 | + | -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 | + | -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 | + | 0.1062 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 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 | + | 0.6625 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 | + | 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 | + | 1.2186 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 | + | 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 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 | + | 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 | + | 1.7856 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 | + | 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 | + | -2.1188 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 | + | 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 | + | -1.0064 -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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 3.0956 -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 | + | 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 | + | 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 | + | 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 | + | 3.0562 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 | + | 3.8306 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 | + | 3.6472 -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 | + | -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 | + | -2.9590 -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 | + | -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 | + | -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 | + | -2.2835 -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 | + | -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 | + | -3.8440 -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 | + | -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 | + | -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 | + | 3.8378 -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 | + | 3.5484 -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 | + | 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 | + | 2.7389 -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 | + | 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 | + | 1.9604 -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 | + | 1.3820 -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 | + | 1.0928 -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 | + | 1.3820 -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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | -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 | + | -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 | + | 1 2 1 0 0 0 0 |
| − | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 1 2 0 0 0 0 | + | 6 1 2 0 0 0 0 |
| − | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 1 17 1 0 0 0 0 | + | 1 17 1 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 20 8 1 0 0 0 0 | + | 20 8 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 22 20 1 0 0 0 0 | + | 22 20 1 0 0 0 0 |
| − | 31 32 1 1 0 0 0 | + | 31 32 1 1 0 0 0 |
| − | 32 33 1 1 0 0 0 | + | 32 33 1 1 0 0 0 |
| − | 34 33 1 1 0 0 0 | + | 34 33 1 1 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 36 31 1 0 0 0 0 | + | 36 31 1 0 0 0 0 |
| − | 31 37 1 0 0 0 0 | + | 31 37 1 0 0 0 0 |
| − | 32 38 1 0 0 0 0 | + | 32 38 1 0 0 0 0 |
| − | 33 39 1 0 0 0 0 | + | 33 39 1 0 0 0 0 |
| − | 34 19 1 0 0 0 0 | + | 34 19 1 0 0 0 0 |
| − | 30 40 1 0 0 0 0 | + | 30 40 1 0 0 0 0 |
| − | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
| − | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
| − | 42 43 2 0 0 0 0 | + | 42 43 2 0 0 0 0 |
| − | 43 44 1 0 0 0 0 | + | 43 44 1 0 0 0 0 |
| − | 44 45 2 0 0 0 0 | + | 44 45 2 0 0 0 0 |
| − | 45 46 1 0 0 0 0 | + | 45 46 1 0 0 0 0 |
| − | 46 47 2 0 0 0 0 | + | 46 47 2 0 0 0 0 |
| − | 47 48 1 0 0 0 0 | + | 47 48 1 0 0 0 0 |
| − | 48 49 2 0 0 0 0 | + | 48 49 2 0 0 0 0 |
| − | 49 44 1 0 0 0 0 | + | 49 44 1 0 0 0 0 |
| − | 47 50 1 0 0 0 0 | + | 47 50 1 0 0 0 0 |
| − | 41 51 2 0 0 0 0 | + | 41 51 2 0 0 0 0 |
| − | 48 52 1 0 0 0 0 | + | 48 52 1 0 0 0 0 |
| − | 52 53 1 0 0 0 0 | + | 52 53 1 0 0 0 0 |
| − | 36 54 1 0 0 0 0 | + | 36 54 1 0 0 0 0 |
| − | 54 55 1 0 0 0 0 | + | 54 55 1 0 0 0 0 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 52 53 | + | M SAL 1 2 52 53 |
| − | M SBL 1 1 57 | + | M SBL 1 1 57 |
| − | M SMT 1 ^OCH3 | + | M SMT 1 ^OCH3 |
| − | M SBV 1 57 -7.4201 6.1492 | + | M SBV 1 57 -7.4201 6.1492 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 54 55 | + | M SAL 2 2 54 55 |
| − | M SBL 2 1 59 | + | M SBL 2 1 59 |
| − | M SMT 2 ^CH2OH | + | M SMT 2 ^CH2OH |
| − | M SBV 2 59 -7.1545 7.1216 | + | M SBV 2 59 -7.1545 7.1216 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AAAGL0030 | + | ID FL7AAAGL0030 |
| − | KNApSAcK_ID C00006769 | + | KNApSAcK_ID C00006769 |
| − | NAME Pelargonidin 3-(6''-ferulylglucoside)-5-glucoside | + | NAME Pelargonidin 3-(6''-ferulylglucoside)-5-glucoside |
| − | CAS_RN 168647-43-6 | + | CAS_RN 168647-43-6 |
| − | FORMULA C37H39O18 | + | FORMULA C37H39O18 |
| − | EXACTMASS 771.213639444 | + | EXACTMASS 771.213639444 |
| − | AVERAGEMASS 771.69476 | + | 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 | + | 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 | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
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
