Mol:FLIA1CCS0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.3284 -0.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3284 -0.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3284 -1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3284 -1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7721 -1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7721 -1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2158 -1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2158 -1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2158 -0.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2158 -0.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7721 -0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7721 -0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6595 -1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6595 -1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1032 -1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1032 -1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1032 -0.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1032 -0.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6595 -0.3084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6595 -0.3084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6595 -2.0939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6595 -2.0939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8845 -0.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8845 -0.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4235 2.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4235 2.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0291 1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0291 1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7722 0.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7722 0.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7653 0.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7653 0.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3020 0.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3020 0.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6070 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6070 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5902 2.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5902 2.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0639 2.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0639 2.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4076 0.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4076 0.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4117 -2.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4117 -2.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9979 -2.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9979 -2.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5841 -2.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5841 -2.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5841 -1.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5841 -1.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9979 -1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9979 -1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4117 -1.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4117 -1.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1700 -2.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1700 -2.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1014 1.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1014 1.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3869 1.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3869 1.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1700 -1.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1700 -1.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8845 -1.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8845 -1.7064 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 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 |
| − | 1 12 1 0 0 0 0 | + | 1 12 1 0 0 0 0 |
| − | 13 14 1 1 0 0 0 | + | 13 14 1 1 0 0 0 |
| − | 14 15 1 1 0 0 0 | + | 14 15 1 1 0 0 0 |
| − | 16 15 1 1 0 0 0 | + | 16 15 1 1 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
| − | 13 19 1 0 0 0 0 | + | 13 19 1 0 0 0 0 |
| − | 14 20 1 0 0 0 0 | + | 14 20 1 0 0 0 0 |
| − | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
| − | 6 16 1 0 0 0 0 | + | 6 16 1 0 0 0 0 |
| − | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 2 0 0 0 0 | + | 24 25 2 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 2 0 0 0 0 | + | 26 27 2 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 27 8 1 0 0 0 0 | + | 27 8 1 0 0 0 0 |
| − | 24 28 1 0 0 0 0 | + | 24 28 1 0 0 0 0 |
| − | 18 29 1 0 0 0 0 | + | 18 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 25 31 1 0 0 0 0 | + | 25 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 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 29 30 | + | M SAL 1 2 29 30 |
| − | M SBL 1 1 32 | + | M SBL 1 1 32 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SBV 1 32 -7.4698 5.9737 | + | M SBV 1 32 -7.4698 5.9737 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 31 32 | + | M SAL 2 2 31 32 |
| − | M SBL 2 1 34 | + | M SBL 2 1 34 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SBV 2 34 -7.3896 6.0200 | + | M SBV 2 34 -7.3896 6.0200 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIA1CCS0002 | + | ID FLIA1CCS0002 |
| − | KNApSAcK_ID C00006367 | + | KNApSAcK_ID C00006367 |
| − | NAME Pueraria glycoside 3 | + | NAME Pueraria glycoside 3 |
| − | CAS_RN 117047-07-1 | + | CAS_RN 117047-07-1 |
| − | FORMULA C22H22O10 | + | FORMULA C22H22O10 |
| − | EXACTMASS 446.121296924 | + | EXACTMASS 446.121296924 |
| − | AVERAGEMASS 446.40408 | + | AVERAGEMASS 446.40408 |
| − | SMILES O(C4CO)C(C(O)C(C4O)O)c(c21)c(ccc(C(=O)C(c(c3)cc(c(c3)O)OC)=CO2)1)O | + | SMILES O(C4CO)C(C(O)C(C4O)O)c(c21)c(ccc(C(=O)C(c(c3)cc(c(c3)O)OC)=CO2)1)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-2.3284 -0.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3284 -1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7721 -1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2158 -1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2158 -0.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7721 -0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6595 -1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1032 -1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1032 -0.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6595 -0.3084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6595 -2.0939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8845 -0.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4235 2.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0291 1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7722 0.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7653 0.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3020 0.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6070 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5902 2.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0639 2.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4076 0.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4117 -2.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9979 -2.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5841 -2.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5841 -1.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9979 -1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4117 -1.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1700 -2.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1014 1.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3869 1.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1700 -1.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8845 -1.7064 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 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
1 12 1 0 0 0 0
13 14 1 1 0 0 0
14 15 1 1 0 0 0
16 15 1 1 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 13 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
6 16 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 22 1 0 0 0 0
27 8 1 0 0 0 0
24 28 1 0 0 0 0
18 29 1 0 0 0 0
29 30 1 0 0 0 0
25 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 CH2OH
M SBV 1 32 -7.4698 5.9737
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 31 32
M SBL 2 1 34
M SMT 2 OCH3
M SBV 2 34 -7.3896 6.0200
S SKP 8
ID FLIA1CCS0002
KNApSAcK_ID C00006367
NAME Pueraria glycoside 3
CAS_RN 117047-07-1
FORMULA C22H22O10
EXACTMASS 446.121296924
AVERAGEMASS 446.40408
SMILES O(C4CO)C(C(O)C(C4O)O)c(c21)c(ccc(C(=O)C(c(c3)cc(c(c3)O)OC)=CO2)1)O
M END
