Mol:FL63ACNN0006
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 33 37 0 0 0 0 0 0 0 0999 V2000 | + | 33 37 0 0 0 0 0 0 0 0999 V2000 |
− | -0.8218 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8218 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8218 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8218 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2655 -0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2655 -0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2908 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2908 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2908 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2908 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2655 0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2655 0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8471 -0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8471 -0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4034 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4034 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4034 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4034 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8471 0.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8471 0.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9595 0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9595 0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5265 0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5265 0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.0934 0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0934 0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.0934 1.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0934 1.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5265 1.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5265 1.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9595 1.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9595 1.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3779 0.6269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3779 0.6269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6603 1.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6603 1.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2655 -1.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2655 -1.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9595 -0.6576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9595 -0.6576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3781 -0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3781 -0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3781 -1.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3781 -1.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8218 -1.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8218 -1.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.9342 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9342 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.9342 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9342 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5097 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5097 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.0851 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0851 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.0851 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0851 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5097 -0.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5097 -0.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.6603 0.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6603 0.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.6603 -0.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6603 -0.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8217 -2.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8217 -2.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5265 2.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5265 2.2634 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 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
− | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
− | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
− | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
− | 9 11 1 6 0 0 0 | + | 9 11 1 6 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 |
− | 8 20 1 6 0 0 0 | + | 8 20 1 6 0 0 0 |
− | 2 21 1 0 0 0 0 | + | 2 21 1 0 0 0 0 |
− | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
− | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
− | 23 19 1 0 0 0 0 | + | 23 19 1 0 0 0 0 |
− | 21 24 1 6 0 0 0 | + | 21 24 1 6 0 0 0 |
− | 24 25 2 0 0 0 0 | + | 24 25 2 0 0 0 0 |
− | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
− | 26 27 2 0 0 0 0 | + | 26 27 2 0 0 0 0 |
− | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
− | 28 29 2 0 0 0 0 | + | 28 29 2 0 0 0 0 |
− | 29 24 1 0 0 0 0 | + | 29 24 1 0 0 0 0 |
− | 27 30 1 0 0 0 0 | + | 27 30 1 0 0 0 0 |
− | 28 31 1 0 0 0 0 | + | 28 31 1 0 0 0 0 |
− | 23 32 2 0 0 0 0 | + | 23 32 2 0 0 0 0 |
− | 15 33 1 0 0 0 0 | + | 15 33 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL63ACNN0006 | + | ID FL63ACNN0006 |
− | KNApSAcK_ID C00008965 | + | KNApSAcK_ID C00008965 |
− | NAME Cinchonain Ic | + | NAME Cinchonain Ic |
− | CAS_RN 85081-22-7 | + | CAS_RN 85081-22-7 |
− | FORMULA C24H20O9 | + | FORMULA C24H20O9 |
− | EXACTMASS 452.11073223799997 | + | EXACTMASS 452.11073223799997 |
− | AVERAGEMASS 452.4102 | + | AVERAGEMASS 452.4102 |
− | SMILES c(c1O)cc(C(c23)CC(=O)Oc2c(C5)c(OC(C5O)c(c4)cc(c(O)c4)O)cc3O)cc1O | + | SMILES c(c1O)cc(C(c23)CC(=O)Oc2c(C5)c(OC(C5O)c(c4)cc(c(O)c4)O)cc3O)cc1O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 33 37 0 0 0 0 0 0 0 0999 V2000 -0.8218 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8218 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2655 -0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2908 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2908 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2655 0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8471 -0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4034 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4034 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8471 0.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 1.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 1.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 1.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 0.6269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6603 1.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2655 -1.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 -0.6576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3781 -0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3781 -1.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8218 -1.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5097 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0851 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0851 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5097 -0.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6603 0.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6603 -0.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8217 -2.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 2.2634 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 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 6 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 8 20 1 6 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 19 1 0 0 0 0 21 24 1 6 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 23 32 2 0 0 0 0 15 33 1 0 0 0 0 S SKP 8 ID FL63ACNN0006 KNApSAcK_ID C00008965 NAME Cinchonain Ic CAS_RN 85081-22-7 FORMULA C24H20O9 EXACTMASS 452.11073223799997 AVERAGEMASS 452.4102 SMILES c(c1O)cc(C(c23)CC(=O)Oc2c(C5)c(OC(C5O)c(c4)cc(c(O)c4)O)cc3O)cc1O M END