Mol:FL3FAAGS0049
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 37 40 0 0 0 0 0 0 0 0999 V2000 | + | 37 40 0 0 0 0 0 0 0 0999 V2000 |
| − | 0.4303 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4303 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4303 -0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4303 -0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9265 -0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9265 -0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4227 -0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4227 -0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4227 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4227 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9265 0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9265 0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9189 -0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9189 -0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4152 -0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4152 -0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4152 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4152 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9189 0.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9189 0.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9189 -1.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9189 -1.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9112 0.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9112 0.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4169 0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4169 0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9227 0.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9227 0.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9227 1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9227 1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4169 1.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4169 1.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9112 1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9112 1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0658 0.5358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0658 0.5358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.4283 1.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4283 1.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9265 -1.0571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9265 -1.0571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3493 0.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3493 0.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9616 -0.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9616 -0.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4033 -0.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4033 -0.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7909 -0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7909 -0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2560 0.3551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2560 0.3551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8264 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8264 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1418 -0.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1418 -0.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5660 -0.2889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5660 -0.2889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1147 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1147 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7971 -0.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7971 -0.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9608 -1.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9608 -1.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8242 0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8242 0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8242 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8242 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.4283 -0.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4283 -0.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0669 -0.6249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0669 -0.6249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2248 0.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2248 0.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4279 0.7231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4279 0.7231 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 |
| − | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
| − | 20 3 1 0 0 0 0 | + | 20 3 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 |
| − | 18 24 1 0 0 0 0 | + | 18 24 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 29 30 2 0 0 0 0 | + | 29 30 2 0 0 0 0 |
| − | 29 31 1 0 0 0 0 | + | 29 31 1 0 0 0 0 |
| − | 27 32 1 0 0 0 0 | + | 27 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 32 34 2 0 0 0 0 | + | 32 34 2 0 0 0 0 |
| − | 23 35 1 0 0 0 0 | + | 23 35 1 0 0 0 0 |
| − | 26 36 1 0 0 0 0 | + | 26 36 1 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 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 36 37 | + | M SAL 1 2 36 37 |
| − | M SBL 1 1 39 | + | M SBL 1 1 39 |
| − | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
| − | M SBV 1 39 -6.3735 4.7821 | + | M SBV 1 39 -6.3735 4.7821 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FAAGS0049 | + | ID FL3FAAGS0049 |
| − | KNApSAcK_ID C00004189 | + | KNApSAcK_ID C00004189 |
| − | NAME Apigenin 7-(3'',4''-diacetylglucoside) | + | NAME Apigenin 7-(3'',4''-diacetylglucoside) |
| − | CAS_RN 84323-21-7 | + | CAS_RN 84323-21-7 |
| − | FORMULA C25H24O12 | + | FORMULA C25H24O12 |
| − | EXACTMASS 516.126776232 | + | EXACTMASS 516.126776232 |
| − | AVERAGEMASS 516.4508599999999 | + | AVERAGEMASS 516.4508599999999 |
| − | SMILES Oc(c3)c(C(=O)2)c(cc3OC(C4O)OC(CO)C(C(OC(C)=O)4)OC(C)=O)OC(=C2)c(c1)ccc(c1)O | + | SMILES Oc(c3)c(C(=O)2)c(cc3OC(C4O)OC(CO)C(C(OC(C)=O)4)OC(C)=O)OC(=C2)c(c1)ccc(c1)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
37 40 0 0 0 0 0 0 0 0999 V2000
0.4303 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4303 -0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9265 -0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4227 -0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4227 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9265 0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9189 -0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 -0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9189 0.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9189 -1.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9112 0.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4169 0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9227 0.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9227 1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4169 1.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9112 1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0658 0.5358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4283 1.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9265 -1.0571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3493 0.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9616 -0.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4033 -0.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7909 -0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2560 0.3551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8264 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1418 -0.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5660 -0.2889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1147 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7971 -0.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9608 -1.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8242 0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8242 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4283 -0.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0669 -0.6249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2248 0.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4279 0.7231 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
15 19 1 0 0 0 0
20 3 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
18 24 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
27 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
23 35 1 0 0 0 0
26 36 1 0 0 0 0
36 37 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 36 37
M SBL 1 1 39
M SMT 1 ^CH2OH
M SBV 1 39 -6.3735 4.7821
S SKP 8
ID FL3FAAGS0049
KNApSAcK_ID C00004189
NAME Apigenin 7-(3'',4''-diacetylglucoside)
CAS_RN 84323-21-7
FORMULA C25H24O12
EXACTMASS 516.126776232
AVERAGEMASS 516.4508599999999
SMILES Oc(c3)c(C(=O)2)c(cc3OC(C4O)OC(CO)C(C(OC(C)=O)4)OC(C)=O)OC(=C2)c(c1)ccc(c1)O
M END
