Mol:FL7AAAGL0033
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 56 61 0 0 0 0 0 0 0 0999 V2000 -1.4431 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4431 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 0.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 1.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2258 0.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7821 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7821 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2258 1.5732 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.3382 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4722 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4722 2.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 2.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3382 2.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 1.5731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 2.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 -0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 -0.1110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 0.1891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0548 -0.3320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6333 -0.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2153 -0.3320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5162 0.1891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9376 0.0238 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7970 0.0394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 0.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8706 0.5435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7668 -0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2105 -0.5247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8394 -1.0146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3049 -0.8068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6939 -0.9548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1639 -0.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6315 -0.6732 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7680 -0.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 -1.5807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9986 -1.3209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4893 -0.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9574 -1.0432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 -1.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 -1.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8585 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3692 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 -1.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5016 -1.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5016 -2.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 -2.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6349 -2.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 -2.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8204 0.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2419 0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7517 0.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1464 1.3728 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 36 40 1 0 0 0 0 34 19 1 0 0 0 0 30 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 45 1 0 0 0 0 48 51 1 0 0 0 0 42 52 2 0 0 0 0 40 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 2 0 0 0 0 S SKP 8 ID FL7AAAGL0033 KNApSAcK_ID C00006772 NAME Pelargonidin 3-(6''-p-coumarylglucoside)-5-(6'''-acetylglucoside) CAS_RN 168647-44-7 FORMULA C38H39O18 EXACTMASS 783.213639444 AVERAGEMASS 783.70546 SMILES O(c(c3c(c6)ccc(O)c6)cc(c4O[C@H](O5)[C@H]([C@@H](O)[C@H](C5COC(C)=O)O)O)c(cc(c4)O)[o+1]3)[C@H](O1)C(O)C([C@@H](O)[C@H]1COC(C=Cc(c2)ccc(O)c2)=O)O M END