Mol:FLIAAANF0005
From Metabolomics.JP
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Line 3: | Line 3: | ||
Copyright: ARM project http://www.metabolome.jp/ | Copyright: ARM project http://www.metabolome.jp/ | ||
31 34 0 0 0 0 0 0 0 0999 V2000 | 31 34 0 0 0 0 0 0 0 0999 V2000 | ||
− | -1. | + | -1.4499 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1. | + | -1.4499 -0.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0. | + | -0.8936 -0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | + | -0.3373 -0.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
− | + | -0.3373 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
− | -0. | + | -0.8936 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0. | + | 0.2190 -0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | + | 0.7753 -0.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
− | + | 0.7753 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
− | 0. | + | 0.2190 0.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1. | + | 1.3314 -0.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1. | + | 1.3314 -1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | + | 1.9262 -1.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
− | 2. | + | 2.5210 -1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2. | + | 2.5210 -0.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | + | 1.9262 -0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
− | 0. | + | 0.2190 -1.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | + | 3.1158 -1.7748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
− | -0. | + | -0.8936 -1.3868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1. | + | -1.0271 1.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1. | + | -1.6660 1.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | - | + | -1.9272 0.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1. | + | -1.9870 1.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | - | + | -2.6278 1.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2. | + | -1.6667 2.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | - | + | -2.3074 2.3465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2. | + | -2.0060 -0.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | - | + | -2.0060 -1.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | - | + | -2.5609 -1.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | - | + | -2.5609 -2.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | + | -3.1158 -1.3854 0.0000 C 0 0 0 0 0 0 0 0 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 | ||
Line 53: | Line 53: | ||
1 2 1 0 0 0 0 | 1 2 1 0 0 0 0 | ||
7 17 2 0 0 0 0 | 7 17 2 0 0 0 0 | ||
− | + | 14 18 1 0 0 0 0 | |
− | + | 3 19 1 0 0 0 0 | |
− | + | 6 20 1 0 0 0 0 | |
− | 20 21 | + | 20 21 1 0 0 0 0 |
21 22 1 0 0 0 0 | 21 22 1 0 0 0 0 | ||
+ | 22 1 1 0 0 0 0 | ||
21 23 1 0 0 0 0 | 21 23 1 0 0 0 0 | ||
− | + | 23 24 1 0 0 0 0 | |
− | + | 23 25 1 0 0 0 0 | |
− | + | 23 26 1 0 0 0 0 | |
− | + | 2 27 1 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 | |
− | + | 29 30 1 0 0 0 0 | |
− | + | 29 31 1 0 0 0 0 | |
− | S SKP | + | S SKP 18 |
ID FLIAAANF0005 | ID FLIAAANF0005 | ||
KNApSAcK_ID C00009945 | KNApSAcK_ID C00009945 | ||
Line 76: | Line 76: | ||
EXACTMASS 422.172938564 | EXACTMASS 422.172938564 | ||
AVERAGEMASS 422.47033999999996 | AVERAGEMASS 422.47033999999996 | ||
− | SMILES | + | SMILES CC(C)=CCc(c(O)1)c(O4)c(CC(C(C)(C)O)4)c(O3)c(C(=O)C(=C3)c(c2)ccc(O)c2)1 |
M END | M END |
Latest revision as of 14:00, 3 February 2010
Copyright: ARM project http://www.metabolome.jp/ 31 34 0 0 0 0 0 0 0 0999 V2000 -1.4499 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4499 -0.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8936 -0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 -0.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8936 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 -0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 -0.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 0.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 -0.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 -1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9262 -1.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -0.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9262 -0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 -1.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 -1.7748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8936 -1.3868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 1.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 1.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9272 0.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 1.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6278 1.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6667 2.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3074 2.3465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 -0.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 -1.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5609 -1.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5609 -2.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1158 -1.3854 0.0000 C 0 0 0 0 0 0 0 0 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 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 11 2 0 0 0 0 1 2 1 0 0 0 0 7 17 2 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 1 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 S SKP 18 ID FLIAAANF0005 KNApSAcK_ID C00009945 NAME Senegalensin CAS_RN 139051-61-9 FORMULA C25H26O6 EXACTMASS 422.172938564 AVERAGEMASS 422.47033999999996 SMILES CC(C)=CCc(c(O)1)c(O4)c(CC(C(C)(C)O)4)c(O3)c(C(=O)C(=C3)c(c2)ccc(O)c2)1 M END