Mol:FL7AACGA0007
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 54 59 0 0 0 0 0 0 0 0999 V2000 | + | 54 59 0 0 0 0 0 0 0 0999 V2000 |
− | -1.3116 -0.1182 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3116 -0.1182 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3116 -0.7606 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3116 -0.7606 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.7553 -1.0818 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7553 -1.0818 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1990 -0.7606 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1990 -0.7606 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1990 -0.1182 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1990 -0.1182 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.7553 0.2030 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7553 0.2030 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3573 -1.0818 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3573 -1.0818 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9136 -0.7606 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9136 -0.7606 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9136 -0.1182 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9136 -0.1182 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3573 0.2030 0.1672 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | 0.3573 0.2030 0.1672 O 0 3 0 0 0 0 0 0 0 0 0 0 |
− | 1.4697 0.2028 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4697 0.2028 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0367 -0.1245 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0367 -0.1245 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6037 0.2028 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6037 0.2028 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6037 0.8575 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6037 0.8575 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0367 1.1849 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0367 1.1849 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4697 0.8575 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4697 0.8575 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.8677 0.2028 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8677 0.2028 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1705 1.1848 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1705 1.1848 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.7553 -1.7239 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7553 -1.7239 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3297 -1.4813 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3297 -1.4813 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0367 1.8394 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0367 1.8394 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.9140 -1.9981 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9140 -1.9981 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5429 -2.4880 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5429 -2.4880 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0084 -2.2802 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0084 -2.2802 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4926 -2.2746 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4926 -2.2746 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.8674 -1.8997 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8674 -1.8997 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.3350 -2.1465 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3350 -2.1465 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.4279 -2.2947 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4279 -2.2947 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1215 -2.5162 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1215 -2.5162 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.7021 -2.7943 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7021 -2.7943 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.7999 -1.6445 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7999 -1.6445 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.7999 -1.1082 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7999 -1.1082 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.5649 -0.7154 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5649 -0.7154 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.1402 -1.0648 -0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1402 -1.0648 -0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.5651 -0.0758 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5651 -0.0758 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9791 0.1715 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9791 0.1715 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9793 0.8512 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9793 0.8512 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.5171 1.1725 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5171 1.1725 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.5173 1.8203 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5173 1.8203 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9798 2.1467 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9798 2.1467 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.4420 1.8254 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4420 1.8254 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.4418 1.1777 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4418 1.1777 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9800 2.7943 -0.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9800 2.7943 -0.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5903 -1.1400 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5903 -1.1400 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2895 -1.6610 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2895 -1.6610 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8679 -1.4957 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8679 -1.4957 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4499 -1.6610 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4499 -1.6610 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7508 -1.1400 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7508 -1.1400 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1723 -1.3052 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1723 -1.3052 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0316 -1.2897 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0316 -1.2897 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4105 -0.8927 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4105 -0.8927 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7508 -0.3804 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7508 -0.3804 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.8029 -1.6343 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8029 -1.6343 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5173 -2.0468 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5173 -2.0468 0.1672 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 |
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− | 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 |
− | 15 21 1 0 0 0 0 | + | 15 21 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 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
− | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
− | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
− | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
− | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
− | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
− | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
− | 25 19 1 0 0 0 0 | + | 25 19 1 0 0 0 0 |
− | 33 34 2 0 0 0 0 | + | 33 34 2 0 0 0 0 |
− | 33 35 1 0 0 0 0 | + | 33 35 1 0 0 0 0 |
− | 35 36 2 0 0 0 0 | + | 35 36 2 0 0 0 0 |
− | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
− | 37 38 2 0 0 0 0 | + | 37 38 2 0 0 0 0 |
− | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
− | 39 40 2 0 0 0 0 | + | 39 40 2 0 0 0 0 |
− | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
− | 41 42 2 0 0 0 0 | + | 41 42 2 0 0 0 0 |
− | 42 37 1 0 0 0 0 | + | 42 37 1 0 0 0 0 |
− | 40 43 1 0 0 0 0 | + | 40 43 1 0 0 0 0 |
− | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
− | 44 45 1 0 0 0 0 | + | 44 45 1 0 0 0 0 |
− | 45 46 1 1 0 0 0 | + | 45 46 1 1 0 0 0 |
− | 46 47 1 1 0 0 0 | + | 46 47 1 1 0 0 0 |
− | 48 47 1 1 0 0 0 | + | 48 47 1 1 0 0 0 |
− | 48 49 1 0 0 0 0 | + | 48 49 1 0 0 0 0 |
− | 49 44 1 0 0 0 0 | + | 49 44 1 0 0 0 0 |
− | 44 50 1 0 0 0 0 | + | 44 50 1 0 0 0 0 |
− | 49 51 1 0 0 0 0 | + | 49 51 1 0 0 0 0 |
− | 48 52 1 0 0 0 0 | + | 48 52 1 0 0 0 0 |
− | 45 20 1 0 0 0 0 | + | 45 20 1 0 0 0 0 |
− | 47 53 1 0 0 0 0 | + | 47 53 1 0 0 0 0 |
− | 53 54 1 0 0 0 0 | + | 53 54 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 53 54 | + | M SAL 1 2 53 54 |
− | M SBL 1 1 58 | + | M SBL 1 1 58 |
− | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
− | M SBV 1 58 -7.6576 5.8485 | + | M SBV 1 58 -7.6576 5.8485 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL7AACGA0007 | + | ID FL7AACGA0007 |
− | KNApSAcK_ID C00006813 | + | KNApSAcK_ID C00006813 |
− | NAME Cyanidin 3-galactoside-5-(6-p-coumarylglucoside) | + | NAME Cyanidin 3-galactoside-5-(6-p-coumarylglucoside) |
− | CAS_RN 151676-99-2 | + | CAS_RN 151676-99-2 |
− | FORMULA C36H37O18 | + | FORMULA C36H37O18 |
− | EXACTMASS 757.1979893800001 | + | EXACTMASS 757.1979893800001 |
− | AVERAGEMASS 757.66818 | + | AVERAGEMASS 757.66818 |
− | SMILES C(C(C6O)OC(C(C(O)6)O)Oc(c2)c(c4)c([o+1]c(c(OC(O5)C(C(O)C(C(CO)5)O)O)4)c(c3)ccc(O)c(O)3)cc2O)OC(C=Cc(c1)ccc(c1)O)=O | + | SMILES C(C(C6O)OC(C(C(O)6)O)Oc(c2)c(c4)c([o+1]c(c(OC(O5)C(C(O)C(C(CO)5)O)O)4)c(c3)ccc(O)c(O)3)cc2O)OC(C=Cc(c1)ccc(c1)O)=O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 54 59 0 0 0 0 0 0 0 0999 V2000 -1.3116 -0.1182 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3116 -0.7606 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 -1.0818 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1990 -0.7606 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1990 -0.1182 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 0.2030 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 -1.0818 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 -0.7606 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 -0.1182 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 0.2030 0.1672 O 0 3 0 0 0 0 0 0 0 0 0 0 1.4697 0.2028 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -0.1245 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 0.2028 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 0.8575 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 1.1849 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 0.8575 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8677 0.2028 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1705 1.1848 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 -1.7239 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3297 -1.4813 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 1.8394 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 -1.9981 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5429 -2.4880 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0084 -2.2802 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4926 -2.2746 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 -1.8997 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 -2.1465 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4279 -2.2947 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1215 -2.5162 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7021 -2.7943 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7999 -1.6445 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7999 -1.1082 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5649 -0.7154 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1402 -1.0648 -0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5651 -0.0758 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 0.1715 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9793 0.8512 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5171 1.1725 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5173 1.8203 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9798 2.1467 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4420 1.8254 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4418 1.1777 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9800 2.7943 -0.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 -1.1400 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2895 -1.6610 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -1.4957 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 -1.6610 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7508 -1.1400 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 -1.3052 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 -1.2897 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 -0.8927 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7508 -0.3804 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8029 -1.6343 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5173 -2.0468 0.1672 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 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 27 1 0 0 0 0 27 22 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 25 19 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 37 1 0 0 0 0 40 43 1 0 0 0 0 32 33 1 0 0 0 0 44 45 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 44 1 0 0 0 0 44 50 1 0 0 0 0 49 51 1 0 0 0 0 48 52 1 0 0 0 0 45 20 1 0 0 0 0 47 53 1 0 0 0 0 53 54 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 53 54 M SBL 1 1 58 M SMT 1 CH2OH M SBV 1 58 -7.6576 5.8485 S SKP 8 ID FL7AACGA0007 KNApSAcK_ID C00006813 NAME Cyanidin 3-galactoside-5-(6-p-coumarylglucoside) CAS_RN 151676-99-2 FORMULA C36H37O18 EXACTMASS 757.1979893800001 AVERAGEMASS 757.66818 SMILES C(C(C6O)OC(C(C(O)6)O)Oc(c2)c(c4)c([o+1]c(c(OC(O5)C(C(O)C(C(CO)5)O)O)4)c(c3)ccc(O)c(O)3)cc2O)OC(C=Cc(c1)ccc(c1)O)=O M END