Mol:FLIAACGS0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 37 0 0 0 0 0 0 0 0999 V2000 | + | 33 37 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.2417 1.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2417 1.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6853 0.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6853 0.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1290 1.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1290 1.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4270 0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4270 0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4270 0.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4270 0.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0038 -0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0038 -0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5805 0.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5805 0.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5805 0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5805 0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0038 1.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0038 1.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6851 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6851 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1290 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1290 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0038 -0.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0038 -0.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1569 -0.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1569 -0.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1569 -0.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1569 -0.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7082 -1.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7082 -1.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2596 -0.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2596 -0.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2596 -0.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2596 -0.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7082 0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7082 0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3456 0.9873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.3456 0.9873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.9993 0.5302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.9993 0.5302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.5007 0.7241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.5007 0.7241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.9811 0.7184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.9811 0.7184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.3692 1.0790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3692 1.0790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8785 0.8961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.8785 0.8961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.7326 1.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7326 1.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3262 0.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3262 0.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2150 0.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2150 0.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1395 -0.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1395 -0.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8406 -1.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8406 -1.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4737 -1.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4737 -1.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7327 -1.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7327 -1.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0780 1.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0780 1.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0334 2.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0334 2.0684 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 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 |
| − | 22 1 1 0 0 0 0 | + | 22 1 1 0 0 0 0 |
| − | 11 28 1 0 0 0 0 | + | 11 28 1 0 0 0 0 |
| − | 15 29 1 0 0 0 0 | + | 15 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 31 16 1 0 0 0 0 | + | 31 16 1 0 0 0 0 |
| − | 24 32 1 0 0 0 0 | + | 24 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 32 33 | + | M SAL 1 2 32 33 |
| − | M SBL 1 1 36 | + | M SBL 1 1 36 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 36 -3.078 1.773 | + | M SVB 1 36 -3.078 1.773 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAACGS0002 | + | ID FLIAACGS0002 |
| − | KNApSAcK_ID C00010120 | + | KNApSAcK_ID C00010120 |
| − | NAME 5-Hydroxypseudobaptigenin 7-O-glucoside | + | NAME 5-Hydroxypseudobaptigenin 7-O-glucoside |
| − | CAS_RN 52663-80-6 | + | CAS_RN 52663-80-6 |
| − | FORMULA C22H20O11 | + | FORMULA C22H20O11 |
| − | EXACTMASS 460.100561482 | + | EXACTMASS 460.100561482 |
| − | AVERAGEMASS 460.3876 | + | AVERAGEMASS 460.3876 |
| − | SMILES [C@H]([C@@H]1O)([C@H](C(O[C@H]1Oc(c5)cc(c(c54)C(C(=CO4)c(c3)cc(O2)c(c3)OC2)=O)O)CO)O)O | + | SMILES [C@H]([C@@H]1O)([C@H](C(O[C@H]1Oc(c5)cc(c(c54)C(C(=CO4)c(c3)cc(O2)c(c3)OC2)=O)O)CO)O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
33 37 0 0 0 0 0 0 0 0999 V2000
-1.2417 1.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6853 0.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1290 1.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4270 0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4270 0.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0038 -0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5805 0.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5805 0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0038 1.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6851 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1290 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0038 -0.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1569 -0.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1569 -0.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7082 -1.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2596 -0.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2596 -0.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7082 0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3456 0.9873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9993 0.5302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5007 0.7241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9811 0.7184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3692 1.0790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8785 0.8961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.7326 1.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3262 0.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2150 0.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1395 -0.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8406 -1.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 -1.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7327 -1.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0780 1.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0334 2.0684 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 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
22 1 1 0 0 0 0
11 28 1 0 0 0 0
15 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 16 1 0 0 0 0
24 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 36
M SMT 1 CH2OH
M SVB 1 36 -3.078 1.773
S SKP 8
ID FLIAACGS0002
KNApSAcK_ID C00010120
NAME 5-Hydroxypseudobaptigenin 7-O-glucoside
CAS_RN 52663-80-6
FORMULA C22H20O11
EXACTMASS 460.100561482
AVERAGEMASS 460.3876
SMILES [C@H]([C@@H]1O)([C@H](C(O[C@H]1Oc(c5)cc(c(c54)C(C(=CO4)c(c3)cc(O2)c(c3)OC2)=O)O)CO)O)O
M END
