Mol:FL7AACGL0007
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 43 47 0 0 0 0 0 0 0 0999 V2000 | + | 43 47 0 0 0 0 0 0 0 0999 V2000 |
− | -3.0368 0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0368 0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.0368 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0368 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.4805 -0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4805 -0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.9242 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9242 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.9242 0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9242 0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.4805 1.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4805 1.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3679 -0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3679 -0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8116 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8116 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8116 0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8116 0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3679 1.1317 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -1.3679 1.1317 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
− | -0.2555 1.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2555 1.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3115 0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3115 0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8785 1.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8785 1.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8785 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8785 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3115 2.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3115 2.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2555 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2555 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4453 2.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4453 2.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.5929 1.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5929 1.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.4805 -0.7952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4805 -0.7952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2351 -0.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2351 -0.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3115 2.7681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3115 2.7681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.4335 -1.9452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.4335 -1.9452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | 0.0404 -2.4276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.0404 -2.4276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -0.1050 -1.6888 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -0.1050 -1.6888 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 0.0477 -1.1512 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.0477 -1.1512 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -0.4335 -0.8733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.4335 -0.8733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -0.2809 -1.4077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2809 -1.4077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3078 -3.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3078 -3.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3285 -1.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3285 -1.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0198 -0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0198 -0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1480 -1.5764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.1480 -1.5764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | 1.6336 -2.0621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.6336 -2.0621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 2.2304 -1.7220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.2304 -1.7220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 2.9171 -1.7220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.9171 -1.7220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 2.4315 -1.2362 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.4315 -1.2362 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 1.8347 -1.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8347 -1.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1264 -2.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1264 -2.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9137 -1.8040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9137 -1.8040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5496 -2.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5496 -2.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.7117 -2.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7117 -2.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6614 -1.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6614 -1.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7117 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7117 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3504 0.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3504 0.0445 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 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 |
− | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
− | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
− | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
− | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
− | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
− | 26 27 1 1 0 0 0 | + | 26 27 1 1 0 0 0 |
− | 27 22 1 1 0 0 0 | + | 27 22 1 1 0 0 0 |
− | 23 28 1 0 0 0 0 | + | 23 28 1 0 0 0 0 |
− | 24 29 1 0 0 0 0 | + | 24 29 1 0 0 0 0 |
− | 26 20 1 0 0 0 0 | + | 26 20 1 0 0 0 0 |
− | 25 30 1 0 0 0 0 | + | 25 30 1 0 0 0 0 |
− | 31 32 1 1 0 0 0 | + | 31 32 1 1 0 0 0 |
− | 32 33 1 1 0 0 0 | + | 32 33 1 1 0 0 0 |
− | 34 33 1 1 0 0 0 | + | 34 33 1 1 0 0 0 |
− | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
− | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
− | 36 31 1 0 0 0 0 | + | 36 31 1 0 0 0 0 |
− | 32 37 1 0 0 0 0 | + | 32 37 1 0 0 0 0 |
− | 34 38 1 0 0 0 0 | + | 34 38 1 0 0 0 0 |
− | 33 39 1 0 0 0 0 | + | 33 39 1 0 0 0 0 |
− | 31 29 1 0 0 0 0 | + | 31 29 1 0 0 0 0 |
− | 22 40 1 0 0 0 0 | + | 22 40 1 0 0 0 0 |
− | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
− | 35 42 1 0 0 0 0 | + | 35 42 1 0 0 0 0 |
− | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
− | M STY 1 2 SUP | + | M STY 1 2 SUP |
− | M SLB 1 2 2 | + | M SLB 1 2 2 |
− | M SAL 2 2 42 43 | + | M SAL 2 2 42 43 |
− | M SBL 2 1 46 | + | M SBL 2 1 46 |
− | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
− | M SVB 2 46 2.8784 -1.227 | + | M SVB 2 46 2.8784 -1.227 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 40 41 | + | M SAL 1 2 40 41 |
− | M SBL 1 1 44 | + | M SBL 1 1 44 |
− | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
− | M SVB 1 44 -0.5191 -2.3083 | + | M SVB 1 44 -0.5191 -2.3083 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL7AACGL0007 | + | ID FL7AACGL0007 |
− | KNApSAcK_ID C00006659 | + | KNApSAcK_ID C00006659 |
− | NAME Cyanidin 3-laminaribioside | + | NAME Cyanidin 3-laminaribioside |
− | CAS_RN 214424-04-1 | + | CAS_RN 214424-04-1 |
− | FORMULA C27H31O16 | + | FORMULA C27H31O16 |
− | EXACTMASS 611.161209944 | + | EXACTMASS 611.161209944 |
− | AVERAGEMASS 611.52544 | + | AVERAGEMASS 611.52544 |
− | SMILES Oc(c(O)5)ccc(c5)c([o+1]1)c(O[C@@H](C(O)3)O[C@@H]([C@H](O)C3O[C@H]([C@H](O)4)OC([C@@H](O)[C@@H](O)4)CO)CO)cc(c2O)c1cc(O)c2 | + | SMILES Oc(c(O)5)ccc(c5)c([o+1]1)c(O[C@@H](C(O)3)O[C@@H]([C@H](O)C3O[C@H]([C@H](O)4)OC([C@@H](O)[C@@H](O)4)CO)CO)cc(c2O)c1cc(O)c2 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 43 47 0 0 0 0 0 0 0 0999 V2000 -3.0368 0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0368 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 -0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9242 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9242 0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 1.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3679 -0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8116 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8116 0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3679 1.1317 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.2555 1.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3115 0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 1.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3115 2.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2555 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 2.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 1.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 -0.7952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2351 -0.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3115 2.7681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4335 -1.9452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0404 -2.4276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1050 -1.6888 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0477 -1.1512 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4335 -0.8733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2809 -1.4077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3078 -3.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 -1.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0198 -0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 -1.5764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6336 -2.0621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2304 -1.7220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9171 -1.7220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4315 -1.2362 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8347 -1.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 -2.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -1.8040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5496 -2.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -2.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 -1.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3504 0.0445 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 15 21 1 0 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 1 0 0 0 27 22 1 1 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 26 20 1 0 0 0 0 25 30 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 32 37 1 0 0 0 0 34 38 1 0 0 0 0 33 39 1 0 0 0 0 31 29 1 0 0 0 0 22 40 1 0 0 0 0 40 41 1 0 0 0 0 35 42 1 0 0 0 0 42 43 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 42 43 M SBL 2 1 46 M SMT 2 CH2OH M SVB 2 46 2.8784 -1.227 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 40 41 M SBL 1 1 44 M SMT 1 CH2OH M SVB 1 44 -0.5191 -2.3083 S SKP 8 ID FL7AACGL0007 KNApSAcK_ID C00006659 NAME Cyanidin 3-laminaribioside CAS_RN 214424-04-1 FORMULA C27H31O16 EXACTMASS 611.161209944 AVERAGEMASS 611.52544 SMILES Oc(c(O)5)ccc(c5)c([o+1]1)c(O[C@@H](C(O)3)O[C@@H]([C@H](O)C3O[C@H]([C@H](O)4)OC([C@@H](O)[C@@H](O)4)CO)CO)cc(c2O)c1cc(O)c2 M END