Mol:FLIA2AGS0006
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 39 42 0 0 0 0 0 0 0 0999 V2000 | + | 39 42 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.2121 0.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2121 0.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6558 -0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6558 -0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0995 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0995 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4566 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4566 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4566 -0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4566 -0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0333 -1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0333 -1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6101 -0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6101 -0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6101 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6101 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0333 0.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0333 0.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6556 -0.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6556 -0.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0995 -0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0995 -0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0372 -1.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0372 -1.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1864 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1864 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1864 -1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1864 -1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7378 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7378 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2891 -1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2891 -1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2891 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2891 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7378 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7378 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3573 -0.0837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.3573 -0.0837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.0110 -0.5408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.0110 -0.5408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.5124 -0.3469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.5124 -0.3469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.9928 -0.3526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.9928 -0.3526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.3809 0.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3809 0.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8902 -0.1749 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.8902 -0.1749 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.1977 -0.3089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1977 -0.3089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5508 -0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5508 -0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2268 -0.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2268 -0.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2979 0.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2979 0.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3869 1.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3869 1.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7269 1.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7269 1.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7269 2.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7269 2.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1700 1.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1700 1.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5409 1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5409 1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8494 1.3842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8494 1.3842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5409 2.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5409 2.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3701 -0.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3701 -0.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3701 -1.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3701 -1.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1551 -2.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1551 -2.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.0211 -2.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0211 -2.6715 0.0000 C 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 7 1 0 0 0 0 | + | 6 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 4 1 0 0 0 0 | + | 9 4 1 0 0 0 0 |
| − | 2 10 1 0 0 0 0 | + | 2 10 1 0 0 0 0 |
| − | 10 11 2 0 0 0 0 | + | 10 11 2 0 0 0 0 |
| − | 11 5 1 0 0 0 0 | + | 11 5 1 0 0 0 0 |
| − | 6 12 2 0 0 0 0 | + | 6 12 2 0 0 0 0 |
| − | 7 13 1 0 0 0 0 | + | 7 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 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
| − | 19 20 1 1 0 0 0 | + | 19 20 1 1 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
| − | 19 25 1 0 0 0 0 | + | 19 25 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 |
| − | 24 28 1 0 0 0 0 | + | 24 28 1 0 0 0 0 |
| − | 22 1 1 0 0 0 0 | + | 22 1 1 0 0 0 0 |
| − | 29 28 1 0 0 0 0 | + | 29 28 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 30 31 2 0 0 0 0 | + | 30 31 2 0 0 0 0 |
| − | 30 32 1 0 0 0 0 | + | 30 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 |
| − | 33 35 2 0 0 0 0 | + | 33 35 2 0 0 0 0 |
| − | 10 36 1 0 0 0 0 | + | 10 36 1 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 16 38 1 0 0 0 0 | + | 16 38 1 0 0 0 0 |
| − | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 38 39 | + | M SAL 3 2 38 39 |
| − | M SBL 3 1 41 | + | M SBL 3 1 41 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 41 3.4832 -1.8776 | + | M SVB 3 41 3.4832 -1.8776 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 36 37 | + | M SAL 2 2 36 37 |
| − | M SBL 2 1 39 | + | M SBL 2 1 39 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 39 -1.3701 -0.5861 | + | M SVB 2 39 -1.3701 -0.5861 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 3 33 35 34 | + | M SAL 1 3 33 35 34 |
| − | M SBL 1 1 36 | + | M SBL 1 1 36 |
| − | M SMT 1 COOH | + | M SMT 1 COOH |
| − | M SVB 1 36 -1.5409 1.7834 | + | M SVB 1 36 -1.5409 1.7834 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIA2AGS0006 | + | ID FLIA2AGS0006 |
| − | KNApSAcK_ID C00010169 | + | KNApSAcK_ID C00010169 |
| − | NAME Afrormosin 7-O-(6''-malonylglucoside) | + | NAME Afrormosin 7-O-(6''-malonylglucoside) |
| − | CAS_RN 131670-16-1 | + | CAS_RN 131670-16-1 |
| − | FORMULA C26H26O13 | + | FORMULA C26H26O13 |
| − | EXACTMASS 546.137340918 | + | EXACTMASS 546.137340918 |
| − | AVERAGEMASS 546.4768399999999 | + | AVERAGEMASS 546.4768399999999 |
| − | SMILES [C@H](O)([C@H](Oc(c(OC)4)cc(O2)c(c4)C(=O)C(c(c3)ccc(OC)c3)=C2)1)[C@H]([C@@H](O)C(COC(=O)CC(O)=O)O1)O | + | SMILES [C@H](O)([C@H](Oc(c(OC)4)cc(O2)c(c4)C(=O)C(c(c3)ccc(OC)c3)=C2)1)[C@H]([C@@H](O)C(COC(=O)CC(O)=O)O1)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/
39 42 0 0 0 0 0 0 0 0999 V2000
-1.2121 0.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6558 -0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0995 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4566 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4566 -0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0333 -1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6101 -0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6101 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0333 0.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6556 -0.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0995 -0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0372 -1.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1864 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1864 -1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7378 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2891 -1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2891 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7378 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3573 -0.0837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0110 -0.5408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5124 -0.3469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9928 -0.3526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3809 0.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8902 -0.1749 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.1977 -0.3089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5508 -0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2268 -0.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2979 0.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3869 1.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7269 1.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7269 2.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1700 1.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5409 1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8494 1.3842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5409 2.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3701 -0.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3701 -1.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1551 -2.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0211 -2.6715 0.0000 C 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 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 4 1 0 0 0 0
2 10 1 0 0 0 0
10 11 2 0 0 0 0
11 5 1 0 0 0 0
6 12 2 0 0 0 0
7 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 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
24 28 1 0 0 0 0
22 1 1 0 0 0 0
29 28 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
10 36 1 0 0 0 0
36 37 1 0 0 0 0
16 38 1 0 0 0 0
38 39 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 38 39
M SBL 3 1 41
M SMT 3 OCH3
M SVB 3 41 3.4832 -1.8776
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 36 37
M SBL 2 1 39
M SMT 2 OCH3
M SVB 2 39 -1.3701 -0.5861
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 33 35 34
M SBL 1 1 36
M SMT 1 COOH
M SVB 1 36 -1.5409 1.7834
S SKP 8
ID FLIA2AGS0006
KNApSAcK_ID C00010169
NAME Afrormosin 7-O-(6''-malonylglucoside)
CAS_RN 131670-16-1
FORMULA C26H26O13
EXACTMASS 546.137340918
AVERAGEMASS 546.4768399999999
SMILES [C@H](O)([C@H](Oc(c(OC)4)cc(O2)c(c4)C(=O)C(c(c3)ccc(OC)c3)=C2)1)[C@H]([C@@H](O)C(COC(=O)CC(O)=O)O1)O
M END
