Mol:FL1C1CGS0002
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 45 0 0 0 0 0 0 0 0999 V2000 | + | 42 45 0 0 0 0 0 0 0 0999 V2000 |
− | -2.6669 1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6669 1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.6669 0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6669 0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1129 0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1129 0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.5589 0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5589 0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.5589 1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5589 1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1129 1.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1129 1.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.0051 0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0051 0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.4526 0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4526 0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0987 0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0987 0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6489 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6489 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1872 0.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1872 0.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7256 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7256 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7256 1.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7256 1.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1872 1.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1872 1.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6489 1.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6489 1.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.0051 -0.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0051 -0.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2508 1.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2508 1.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1129 -0.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1129 -0.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.2206 1.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2206 1.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.0088 -0.6963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -4.0088 -0.6963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -3.6625 -1.1534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.6625 -1.1534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -3.1640 -0.9595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.1640 -0.9595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.6443 -0.9652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.6443 -0.9652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -3.0325 -0.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0325 -0.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.5418 -0.7875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.5418 -0.7875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -4.3958 -0.4728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3958 -0.4728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9894 -1.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9894 -1.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.8783 -1.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8783 -1.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1725 0.0291 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 3.1725 0.0291 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 2.7332 -0.2245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.7332 -0.2245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 3.2253 -0.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2253 -0.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5806 -0.7138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.5806 -0.7138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 4.0199 -0.4601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 4.0199 -0.4601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 3.5278 -0.3369 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 3.5278 -0.3369 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 2.6910 0.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6910 0.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7510 -0.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7510 -0.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.4112 -0.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4112 -0.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1686 0.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1686 0.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3672 -1.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3672 -1.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.8975 -1.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8975 -1.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.7309 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7309 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.6879 0.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.6879 0.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
− | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
− | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
− | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
− | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
− | 6 1 1 0 0 0 0 | + | 6 1 1 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 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
− | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
− | 10 11 2 0 0 0 0 | + | 10 11 2 0 0 0 0 |
− | 11 12 1 0 0 0 0 | + | 11 12 1 0 0 0 0 |
− | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
− | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
− | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
− | 15 10 1 0 0 0 0 | + | 15 10 1 0 0 0 0 |
− | 7 16 2 0 0 0 0 | + | 7 16 2 0 0 0 0 |
− | 17 13 1 0 0 0 0 | + | 17 13 1 0 0 0 0 |
− | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
− | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
− | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
− | 21 22 1 1 0 0 0 | + | 21 22 1 1 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 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
− | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
− | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
− | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
− | 23 18 1 0 0 0 0 | + | 23 18 1 0 0 0 0 |
− | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
− | 30 31 1 1 0 0 0 | + | 30 31 1 1 0 0 0 |
− | 31 32 1 1 0 0 0 | + | 31 32 1 1 0 0 0 |
− | 33 32 1 1 0 0 0 | + | 33 32 1 1 0 0 0 |
− | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
− | 34 29 1 0 0 0 0 | + | 34 29 1 0 0 0 0 |
− | 29 35 1 0 0 0 0 | + | 29 35 1 0 0 0 0 |
− | 34 36 1 0 0 0 0 | + | 34 36 1 0 0 0 0 |
− | 33 37 1 0 0 0 0 | + | 33 37 1 0 0 0 0 |
− | 12 38 1 0 0 0 0 | + | 12 38 1 0 0 0 0 |
− | 38 30 1 0 0 0 0 | + | 38 30 1 0 0 0 0 |
− | 32 39 1 0 0 0 0 | + | 32 39 1 0 0 0 0 |
− | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
− | 25 41 1 0 0 0 0 | + | 25 41 1 0 0 0 0 |
− | 41 42 1 0 0 0 0 | + | 41 42 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 41 42 | + | M SAL 2 2 41 42 |
− | M SBL 2 1 44 | + | M SBL 2 1 44 |
− | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
− | M SVB 2 44 -3.7309 0.0226 | + | M SVB 2 44 -3.7309 0.0226 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 39 40 | + | M SAL 1 2 39 40 |
− | M SBL 1 1 42 | + | M SBL 1 1 42 |
− | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
− | M SVB 1 42 3.599 -1.1122 | + | M SVB 1 42 3.599 -1.1122 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL1C1CGS0002 | + | ID FL1C1CGS0002 |
− | KNApSAcK_ID C00007219 | + | KNApSAcK_ID C00007219 |
− | NAME Butein 3,2'-diglucoside | + | NAME Butein 3,2'-diglucoside |
− | CAS_RN - | + | CAS_RN - |
− | FORMULA C27H32O15 | + | FORMULA C27H32O15 |
− | EXACTMASS 596.174120354 | + | EXACTMASS 596.174120354 |
− | AVERAGEMASS 596.5339799999999 | + | AVERAGEMASS 596.5339799999999 |
− | SMILES c(O)(c3O[C@H](O4)C(C([C@@H](O)[C@@H](CO)4)O)O)ccc(c3)C=CC(=O)c(c(O[C@H](O2)[C@H]([C@H]([C@H](C(CO)2)O)O)O)1)ccc(c1)O | + | SMILES c(O)(c3O[C@H](O4)C(C([C@@H](O)[C@@H](CO)4)O)O)ccc(c3)C=CC(=O)c(c(O[C@H](O2)[C@H]([C@H]([C@H](C(CO)2)O)O)O)1)ccc(c1)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 45 0 0 0 0 0 0 0 0999 V2000 -2.6669 1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6669 0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1129 0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5589 0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5589 1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1129 1.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0051 0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4526 0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 0.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 1.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 1.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 1.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0051 -0.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2508 1.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1129 -0.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2206 1.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0088 -0.6963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6625 -1.1534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1640 -0.9595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6443 -0.9652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0325 -0.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5418 -0.7875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3958 -0.4728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9894 -1.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8783 -1.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1725 0.0291 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7332 -0.2245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2253 -0.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5806 -0.7138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0199 -0.4601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5278 -0.3369 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6910 0.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 -0.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4112 -0.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1686 0.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3672 -1.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8975 -1.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7309 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6879 0.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 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 11 2 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 10 1 0 0 0 0 7 16 2 0 0 0 0 17 13 1 0 0 0 0 3 18 1 0 0 0 0 1 19 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 1 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 20 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 18 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 1 0 0 0 33 32 1 1 0 0 0 33 34 1 0 0 0 0 34 29 1 0 0 0 0 29 35 1 0 0 0 0 34 36 1 0 0 0 0 33 37 1 0 0 0 0 12 38 1 0 0 0 0 38 30 1 0 0 0 0 32 39 1 0 0 0 0 39 40 1 0 0 0 0 25 41 1 0 0 0 0 41 42 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 41 42 M SBL 2 1 44 M SMT 2 CH2OH M SVB 2 44 -3.7309 0.0226 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 39 40 M SBL 1 1 42 M SMT 1 CH2OH M SVB 1 42 3.599 -1.1122 S SKP 8 ID FL1C1CGS0002 KNApSAcK_ID C00007219 NAME Butein 3,2'-diglucoside CAS_RN - FORMULA C27H32O15 EXACTMASS 596.174120354 AVERAGEMASS 596.5339799999999 SMILES c(O)(c3O[C@H](O4)C(C([C@@H](O)[C@@H](CO)4)O)O)ccc(c3)C=CC(=O)c(c(O[C@H](O2)[C@H]([C@H]([C@H](C(CO)2)O)O)O)1)ccc(c1)O M END