Mol:FLIACACS0001
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 |
| − | -2.0396 -0.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0396 -0.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0396 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0396 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4833 -1.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4833 -1.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9270 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9270 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9270 -0.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9270 -0.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4833 -0.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4833 -0.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3707 -1.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3707 -1.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1856 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1856 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1856 -0.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1856 -0.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3707 -0.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3707 -0.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3707 -2.2459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3707 -2.2459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2379 2.2242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -1.2379 2.2242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -1.8435 1.7654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.8435 1.7654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.5866 1.1047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.5866 1.1047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.5797 0.4673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.5797 0.4673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.1164 0.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1164 0.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4214 1.5085 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -1.4214 1.5085 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.9415 2.7377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9415 2.7377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4137 2.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4137 2.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2220 0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2220 0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4833 -2.3872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4833 -2.3872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6386 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6386 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2248 -2.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2248 -2.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8110 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8110 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8110 -1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8110 -1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2248 -1.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2248 -1.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6386 -1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6386 -1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3969 -2.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3969 -2.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3969 -0.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3969 -0.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8969 0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8969 0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9863 1.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9863 1.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2718 1.3472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2718 1.3472 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 |
| − | 12 13 1 1 0 0 0 | + | 12 13 1 1 0 0 0 |
| − | 13 14 1 1 0 0 0 | + | 13 14 1 1 0 0 0 |
| − | 15 14 1 1 0 0 0 | + | 15 14 1 1 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 12 18 1 0 0 0 0 | + | 12 18 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 |
| − | 6 15 1 0 0 0 0 | + | 6 15 1 0 0 0 0 |
| − | 3 21 1 0 0 0 0 | + | 3 21 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 |
| − | 24 28 1 0 0 0 0 | + | 24 28 1 0 0 0 0 |
| − | 27 8 1 0 0 0 0 | + | 27 8 1 0 0 0 0 |
| − | 1 29 1 0 0 0 0 | + | 1 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 17 31 1 0 0 0 0 | + | 17 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 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 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 34 -0.9863 1.7597 | + | M SVB 2 34 -0.9863 1.7597 |
| − | 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 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 32 -2.3969 -0.1627 | + | M SVB 1 32 -2.3969 -0.1627 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIACACS0001 | + | ID FLIACACS0001 |
| − | KNApSAcK_ID C00006139 | + | KNApSAcK_ID C00006139 |
| − | NAME Prunetin 8-C-glucoside | + | NAME Prunetin 8-C-glucoside |
| − | CAS_RN 52448-12-1 | + | CAS_RN 52448-12-1 |
| − | FORMULA C22H22O10 | + | FORMULA C22H22O10 |
| − | EXACTMASS 446.121296924 | + | EXACTMASS 446.121296924 |
| − | AVERAGEMASS 446.40408 | + | AVERAGEMASS 446.40408 |
| − | SMILES O[C@@H]([C@H]4O)[C@H](O)[C@@H](OC4CO)c(c12)c(cc(O)c1C(C(c(c3)ccc(c3)O)=CO2)=O)OC | + | SMILES O[C@@H]([C@H]4O)[C@H](O)[C@@H](OC4CO)c(c12)c(cc(O)c1C(C(c(c3)ccc(c3)O)=CO2)=O)OC |
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
-2.0396 -0.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0396 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4833 -1.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9270 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9270 -0.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4833 -0.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3707 -1.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1856 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1856 -0.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3707 -0.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3707 -2.2459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2379 2.2242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8435 1.7654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5866 1.1047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5797 0.4673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1164 0.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4214 1.5085 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.9415 2.7377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4137 2.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2220 0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4833 -2.3872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6386 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2248 -2.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8110 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8110 -1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2248 -1.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6386 -1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3969 -2.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3969 -0.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8969 0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9863 1.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2718 1.3472 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
12 13 1 1 0 0 0
13 14 1 1 0 0 0
15 14 1 1 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 12 1 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
6 15 1 0 0 0 0
3 21 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
24 28 1 0 0 0 0
27 8 1 0 0 0 0
1 29 1 0 0 0 0
29 30 1 0 0 0 0
17 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 31 32
M SBL 2 1 34
M SMT 2 CH2OH
M SVB 2 34 -0.9863 1.7597
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 OCH3
M SVB 1 32 -2.3969 -0.1627
S SKP 8
ID FLIACACS0001
KNApSAcK_ID C00006139
NAME Prunetin 8-C-glucoside
CAS_RN 52448-12-1
FORMULA C22H22O10
EXACTMASS 446.121296924
AVERAGEMASS 446.40408
SMILES O[C@@H]([C@H]4O)[C@H](O)[C@@H](OC4CO)c(c12)c(cc(O)c1C(C(c(c3)ccc(c3)O)=CO2)=O)OC
M END
