Mol:FL5FCEGL0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 35 38 0 0 0 0 0 0 0 0999 V2000 | + | 35 38 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.2780 -5.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2780 -5.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3546 -5.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3546 -5.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5743 -4.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5743 -4.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1614 -3.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1614 -3.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4712 -4.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4712 -4.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6909 -4.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6909 -4.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3811 -3.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3811 -3.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0318 -2.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0318 -2.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6644 -3.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6644 -3.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8841 -3.6080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8841 -3.6080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8743 -3.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8743 -3.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0772 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0772 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8532 -1.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8532 -1.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2741 -1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2741 -1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9188 -1.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9188 -1.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1427 -2.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1427 -2.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7219 -2.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7219 -2.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3976 -2.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3976 -2.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8482 -0.8086 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.8482 -0.8086 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.4606 -1.4800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.4606 -1.4800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.2060 -1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2060 -1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9560 -1.4800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.9560 -1.4800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.3437 -0.8086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.3437 -0.8086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.5982 -1.0216 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.5982 -1.0216 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.1211 -1.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1211 -1.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8670 -0.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8670 -0.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4278 -1.0991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4278 -1.0991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2065 -4.3691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2065 -4.3691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7872 -2.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7872 -2.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3395 -1.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3395 -1.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0573 -0.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0573 -0.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8253 -5.6551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8253 -5.6551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5913 -6.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5913 -6.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5265 -1.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5265 -1.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2410 -1.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2410 -1.8502 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 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 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 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 |
| − | 24 26 1 0 0 0 0 | + | 24 26 1 0 0 0 0 |
| − | 23 27 1 0 0 0 0 | + | 23 27 1 0 0 0 0 |
| − | 20 18 1 0 0 0 0 | + | 20 18 1 0 0 0 0 |
| − | 18 8 1 0 0 0 0 | + | 18 8 1 0 0 0 0 |
| − | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
| − | 3 28 1 0 0 0 0 | + | 3 28 1 0 0 0 0 |
| − | 16 29 1 0 0 0 0 | + | 16 29 1 0 0 0 0 |
| − | 15 30 1 0 0 0 0 | + | 15 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 1 32 1 0 0 0 0 | + | 1 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 22 34 1 0 0 0 0 | + | 22 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 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 34 35 | + | M SAL 3 2 34 35 |
| − | M SBL 3 1 37 | + | M SBL 3 1 37 |
| − | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
| − | M SVB 3 37 2.5265 -1.4377 | + | M SVB 3 37 2.5265 -1.4377 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 32 33 | + | M SAL 2 2 32 33 |
| − | M SBL 2 1 35 | + | M SBL 2 1 35 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 35 -3.4278 0.5114 | + | M SVB 2 35 -3.4278 0.5114 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 30 31 | + | M SAL 1 2 30 31 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 33 1.4115 1.1956 | + | M SVB 1 33 1.4115 1.1956 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FCEGL0001 | + | ID FL5FCEGL0001 |
| − | KNApSAcK_ID C00005614 | + | KNApSAcK_ID C00005614 |
| − | NAME Ombuin 3-glucoside;Yixingensin;5,3'-Dihydroxy-7,4'-dimethoxyflavone 3-O-beta-D-glucopyranoside;3-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one | + | NAME Ombuin 3-glucoside;Yixingensin;5,3'-Dihydroxy-7,4'-dimethoxyflavone 3-O-beta-D-glucopyranoside;3-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one |
| − | CAS_RN 158642-42-3 | + | CAS_RN 158642-42-3 |
| − | FORMULA C23H24O12 | + | FORMULA C23H24O12 |
| − | EXACTMASS 492.126776232 | + | EXACTMASS 492.126776232 |
| − | AVERAGEMASS 492.42946 | + | AVERAGEMASS 492.42946 |
| − | SMILES Oc(c1)c(ccc1C(O3)=C(C(=O)c(c4O)c3cc(c4)OC)O[C@H](O2)C(O)C([C@H]([C@@H](CO)2)O)O)OC | + | SMILES Oc(c1)c(ccc1C(O3)=C(C(=O)c(c4O)c3cc(c4)OC)O[C@H](O2)C(O)C([C@H]([C@@H](CO)2)O)O)OC |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
-0.2780 -5.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3546 -5.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5743 -4.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1614 -3.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4712 -4.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6909 -4.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3811 -3.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0318 -2.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6644 -3.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8841 -3.6080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8743 -3.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0772 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8532 -1.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2741 -1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9188 -1.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1427 -2.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7219 -2.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3976 -2.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8482 -0.8086 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.4606 -1.4800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2060 -1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9560 -1.4800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3437 -0.8086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5982 -1.0216 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.1211 -1.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 -0.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4278 -1.0991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2065 -4.3691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7872 -2.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3395 -1.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0573 -0.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8253 -5.6551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5913 -6.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5265 -1.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2410 -1.8502 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
19 20 1 0 0 0 0
20 21 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
20 18 1 0 0 0 0
18 8 1 0 0 0 0
22 21 1 1 0 0 0
3 28 1 0 0 0 0
16 29 1 0 0 0 0
15 30 1 0 0 0 0
30 31 1 0 0 0 0
1 32 1 0 0 0 0
32 33 1 0 0 0 0
22 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 34 35
M SBL 3 1 37
M SMT 3 CH2OH
M SVB 3 37 2.5265 -1.4377
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 35
M SMT 2 OCH3
M SVB 2 35 -3.4278 0.5114
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 1.4115 1.1956
S SKP 8
ID FL5FCEGL0001
KNApSAcK_ID C00005614
NAME Ombuin 3-glucoside;Yixingensin;5,3'-Dihydroxy-7,4'-dimethoxyflavone 3-O-beta-D-glucopyranoside;3-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one
CAS_RN 158642-42-3
FORMULA C23H24O12
EXACTMASS 492.126776232
AVERAGEMASS 492.42946
SMILES Oc(c1)c(ccc1C(O3)=C(C(=O)c(c4O)c3cc(c4)OC)O[C@H](O2)C(O)C([C@H]([C@@H](CO)2)O)O)OC
M END
