Mol:FL7AAAGL0005
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 42 46 0 0 0 0 0 0 0 0999 V2000 | + | 42 46 0 0 0 0 0 0 0 0999 V2000 |
− | -4.4786 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4786 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.4786 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4786 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9223 -0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9223 -0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3660 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3660 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3660 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3660 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9223 0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9223 0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.8097 -0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8097 -0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | -2.2534 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2534 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.8097 0.7788 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -2.8097 0.7788 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
− | -1.6973 0.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6973 0.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1303 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1303 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5633 0.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5633 0.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5633 1.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5633 1.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1303 1.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1303 1.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6973 1.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6973 1.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0035 1.7606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0035 1.7606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -5.0347 0.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.0347 0.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9223 -1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9223 -1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6006 -0.5209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6006 -0.5209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5186 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5186 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9062 -0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9062 -0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1608 -0.6608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1608 -0.6608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5892 -0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5892 -0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9769 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9769 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2314 -0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2314 -0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1848 -0.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1848 -0.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5384 0.1163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5384 0.1163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4398 -0.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4398 -0.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3000 -0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3000 -0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6994 -1.4077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6994 -1.4077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7814 -1.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7814 -1.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3938 -1.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3938 -1.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1392 -1.5476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1392 -1.5476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.8892 -1.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8892 -1.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.2769 -1.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2769 -1.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5314 -1.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5314 -1.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1152 -1.0893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1152 -1.0893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.8384 -0.7706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8384 -0.7706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.7454 -1.0893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.7454 -1.0893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.6000 -1.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6000 -1.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.0347 -1.7607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0347 -1.7607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 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 |
− | 14 17 1 0 0 0 0 | + | 14 17 1 0 0 0 0 |
− | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
− | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
− | 8 20 1 0 0 0 0 | + | 8 20 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 |
− | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
− | 33 34 1 1 0 0 0 | + | 33 34 1 1 0 0 0 |
− | 34 35 1 1 0 0 0 | + | 34 35 1 1 0 0 0 |
− | 36 35 1 1 0 0 0 | + | 36 35 1 1 0 0 0 |
− | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
− | 37 32 1 0 0 0 0 | + | 37 32 1 0 0 0 0 |
− | 32 38 1 0 0 0 0 | + | 32 38 1 0 0 0 0 |
− | 37 39 1 0 0 0 0 | + | 37 39 1 0 0 0 0 |
− | 36 40 1 0 0 0 0 | + | 36 40 1 0 0 0 0 |
− | 35 41 1 0 0 0 0 | + | 35 41 1 0 0 0 0 |
− | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
− | 33 31 1 0 0 0 0 | + | 33 31 1 0 0 0 0 |
− | 31 30 1 0 0 0 0 | + | 31 30 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL7AAAGL0005 | + | ID FL7AAAGL0005 |
− | KNApSAcK_ID C00006637 | + | KNApSAcK_ID C00006637 |
− | NAME Pelargonidin 3-gentiobioside | + | NAME Pelargonidin 3-gentiobioside |
− | CAS_RN 103102-91-6 | + | CAS_RN 103102-91-6 |
− | FORMULA C27H31O15 | + | FORMULA C27H31O15 |
− | EXACTMASS 595.166295322 | + | EXACTMASS 595.166295322 |
− | AVERAGEMASS 595.52604 | + | AVERAGEMASS 595.52604 |
− | SMILES c(O)(c5)ccc(c5)c([o+1]2)c(OC(O3)C(O)C(O)C(O)C3COC(C4O)OC(C(C(O)4)O)CO)cc(c12)c(cc(c1)O)O | + | SMILES c(O)(c5)ccc(c5)c([o+1]2)c(OC(O3)C(O)C(O)C(O)C3COC(C4O)OC(C(C(O)4)O)CO)cc(c12)c(cc(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/ 42 46 0 0 0 0 0 0 0 0999 V2000 -4.4786 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4786 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9223 -0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9223 0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8097 -0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2534 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2534 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8097 0.7788 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -1.6973 0.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1303 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 0.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 1.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1303 1.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 1.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 1.7606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0347 0.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9223 -1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 -0.5209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5186 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9062 -0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1608 -0.6608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5892 -0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9769 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2314 -0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1848 -0.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5384 0.1163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 -0.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 -1.4077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7814 -1.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 -1.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1392 -1.5476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8892 -1.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2769 -1.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 -1.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 -1.0893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8384 -0.7706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 -1.0893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -1.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0347 -1.7607 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 14 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 8 20 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 32 33 1 0 0 0 0 33 34 1 1 0 0 0 34 35 1 1 0 0 0 36 35 1 1 0 0 0 36 37 1 0 0 0 0 37 32 1 0 0 0 0 32 38 1 0 0 0 0 37 39 1 0 0 0 0 36 40 1 0 0 0 0 35 41 1 0 0 0 0 41 42 1 0 0 0 0 33 31 1 0 0 0 0 31 30 1 0 0 0 0 S SKP 8 ID FL7AAAGL0005 KNApSAcK_ID C00006637 NAME Pelargonidin 3-gentiobioside CAS_RN 103102-91-6 FORMULA C27H31O15 EXACTMASS 595.166295322 AVERAGEMASS 595.52604 SMILES c(O)(c5)ccc(c5)c([o+1]2)c(OC(O3)C(O)C(O)C(O)C3COC(C4O)OC(C(C(O)4)O)CO)cc(c12)c(cc(c1)O)O M END