Mol:FL5FABGS0006
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 |
| − | -0.9217 0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9217 0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9217 0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9217 0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3654 -0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3654 -0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1909 0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1909 0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1909 0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1909 0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3654 1.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3654 1.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7472 -0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7472 -0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3035 0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3035 0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3035 0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3035 0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7472 1.1358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7472 1.1358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7472 -0.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7472 -0.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8596 1.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8596 1.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4266 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4266 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9936 1.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9936 1.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9936 1.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9936 1.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4266 2.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4266 2.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8596 1.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8596 1.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4778 1.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4778 1.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7369 -0.2612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7369 -0.2612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3654 -0.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3654 -0.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8887 0.8783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.8887 0.8783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.4832 0.3432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.4832 0.3432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.8994 0.5702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.8994 0.5702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.2909 0.5635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.2909 0.5635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.7454 0.9857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7454 0.9857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3418 0.7716 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.3418 0.7716 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.4100 0.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4100 0.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8659 -0.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8659 -0.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5649 0.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5649 0.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6927 -1.2279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 2.6927 -1.2279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 3.3209 -1.5907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.3209 -1.5907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 3.1215 -0.8932 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 3.1215 -0.8932 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 3.3209 -0.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3209 -0.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6927 0.1714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.6927 0.1714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.8919 -0.5262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.8919 -0.5262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 3.6623 -0.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6623 -0.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8540 -1.8302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8540 -1.8302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1693 -2.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1693 -2.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7418 -1.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7418 -1.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6275 2.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6275 2.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3420 1.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3420 1.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5340 1.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5340 1.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.4905 1.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4905 1.8930 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 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 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 0 0 0 0 | + | 9 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 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 8 19 1 0 0 0 0 | + | 8 19 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 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 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 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 18 1 0 0 0 0 | + | 24 18 1 0 0 0 0 |
| − | 31 30 1 1 0 0 0 | + | 31 30 1 1 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 34 35 1 1 0 0 0 | + | 34 35 1 1 0 0 0 |
| − | 35 30 1 1 0 0 0 | + | 35 30 1 1 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 30 37 1 0 0 0 0 | + | 30 37 1 0 0 0 0 |
| − | 31 38 1 0 0 0 0 | + | 31 38 1 0 0 0 0 |
| − | 32 39 1 0 0 0 0 | + | 32 39 1 0 0 0 0 |
| − | 34 19 1 0 0 0 0 | + | 34 19 1 0 0 0 0 |
| − | 15 40 1 0 0 0 0 | + | 15 40 1 0 0 0 0 |
| − | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
| − | 26 42 1 0 0 0 0 | + | 26 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 -3.534 1.6013 | + | M SVB 2 46 -3.534 1.6013 |
| − | 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 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 44 3.6275 2.1563 | + | M SVB 1 44 3.6275 2.1563 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FABGS0006 | + | ID FL5FABGS0006 |
| − | KNApSAcK_ID C00005294 | + | KNApSAcK_ID C00005294 |
| − | NAME Kaempferide 3-rhamnoside-7-glucoside | + | NAME Kaempferide 3-rhamnoside-7-glucoside |
| − | CAS_RN 89764-20-5 | + | CAS_RN 89764-20-5 |
| − | FORMULA C28H32O15 | + | FORMULA C28H32O15 |
| − | EXACTMASS 608.174120354 | + | EXACTMASS 608.174120354 |
| − | AVERAGEMASS 608.54468 | + | AVERAGEMASS 608.54468 |
| − | SMILES c(c2O)(C(=O)3)c(OC(c(c5)ccc(c5)OC)=C3O[C@H]([C@H]4O)OC(C)[C@H]([C@H]4O)O)cc(c2)O[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)C(CO)1 | + | SMILES c(c2O)(C(=O)3)c(OC(c(c5)ccc(c5)OC)=C3O[C@H]([C@H]4O)OC(C)[C@H]([C@H]4O)O)cc(c2)O[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)C(CO)1 |
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
-0.9217 0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9217 0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3654 -0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1909 0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1909 0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3654 1.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7472 -0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3035 0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3035 0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7472 1.1358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7472 -0.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8596 1.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4266 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9936 1.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9936 1.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4266 2.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8596 1.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4778 1.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7369 -0.2612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3654 -0.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8887 0.8783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4832 0.3432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8994 0.5702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2909 0.5635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7454 0.9857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3418 0.7716 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.4100 0.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8659 -0.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5649 0.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6927 -1.2279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3209 -1.5907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1215 -0.8932 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
3.3209 -0.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6927 0.1714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8919 -0.5262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6623 -0.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8540 -1.8302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1693 -2.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7418 -1.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6275 2.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3420 1.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5340 1.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4905 1.8930 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 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
9 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 17 2 0 0 0 0
17 12 1 0 0 0 0
1 18 1 0 0 0 0
8 19 1 0 0 0 0
3 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 18 1 0 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
35 30 1 1 0 0 0
35 36 1 0 0 0 0
30 37 1 0 0 0 0
31 38 1 0 0 0 0
32 39 1 0 0 0 0
34 19 1 0 0 0 0
15 40 1 0 0 0 0
40 41 1 0 0 0 0
26 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 -3.534 1.6013
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 40 41
M SBL 1 1 44
M SMT 1 OCH3
M SVB 1 44 3.6275 2.1563
S SKP 8
ID FL5FABGS0006
KNApSAcK_ID C00005294
NAME Kaempferide 3-rhamnoside-7-glucoside
CAS_RN 89764-20-5
FORMULA C28H32O15
EXACTMASS 608.174120354
AVERAGEMASS 608.54468
SMILES c(c2O)(C(=O)3)c(OC(c(c5)ccc(c5)OC)=C3O[C@H]([C@H]4O)OC(C)[C@H]([C@H]4O)O)cc(c2)O[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)C(CO)1
M END
