Mol:FL5FECGS0010
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 |
| − | -0.3675 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3675 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3675 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3675 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1888 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1888 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7451 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7451 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7451 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7451 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1888 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1888 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3014 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3014 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8577 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8577 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8577 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8577 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3014 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3014 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3014 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3014 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4138 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4138 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9807 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9807 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5477 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5477 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5477 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5477 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9807 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9807 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4138 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4138 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9236 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9236 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2518 -1.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2518 -1.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1888 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1888 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9807 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9807 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6372 -0.3945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.6372 -0.3945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.2103 -0.9580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.2103 -0.9580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.5955 -0.7189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.5955 -0.7189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.0022 -0.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.0022 -0.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.4333 -0.2814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4333 -0.2814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0613 -0.5069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.0613 -0.5069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.1144 -0.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1144 -0.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8758 -0.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8758 -0.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2432 -1.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2432 -1.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1145 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1145 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0553 -0.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0553 -0.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1984 -1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1984 -1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3489 0.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3489 0.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7158 1.0275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7158 1.0275 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 |
| − | 8 19 1 0 0 0 0 | + | 8 19 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 16 21 1 0 0 0 0 | + | 16 21 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 25 18 1 0 0 0 0 | + | 25 18 1 0 0 0 0 |
| − | 15 31 1 0 0 0 0 | + | 15 31 1 0 0 0 0 |
| − | 2 32 1 0 0 0 0 | + | 2 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 27 34 1 0 0 0 0 | + | 27 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 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 34 35 | + | M SAL 2 2 34 35 |
| − | M SBL 2 1 37 | + | M SBL 2 1 37 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 37 -3.3489 0.2534 | + | M SVB 2 37 -3.3489 0.2534 |
| − | 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 35 | + | M SBL 1 1 35 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 35 -1.082 -0.7269 | + | M SVB 1 35 -1.082 -0.7269 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FECGS0010 | + | ID FL5FECGS0010 |
| − | KNApSAcK_ID C00005644 | + | KNApSAcK_ID C00005644 |
| − | NAME Patuletin 7-glucoside | + | NAME Patuletin 7-glucoside |
| − | CAS_RN 19833-25-1 | + | CAS_RN 19833-25-1 |
| − | FORMULA C22H22O13 | + | FORMULA C22H22O13 |
| − | EXACTMASS 494.10604078999995 | + | EXACTMASS 494.10604078999995 |
| − | AVERAGEMASS 494.40228 | + | AVERAGEMASS 494.40228 |
| − | SMILES COc(c1O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)c(c(C2=O)c(OC(c(c3)ccc(c3O)O)=C2O)c1)O | + | SMILES COc(c1O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)c(c(C2=O)c(OC(c(c3)ccc(c3O)O)=C2O)c1)O |
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
-0.3675 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3675 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1888 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7451 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7451 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1888 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3014 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8577 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8577 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3014 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3014 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4138 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9807 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5477 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5477 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9807 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4138 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9236 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2518 -1.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1888 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9807 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6372 -0.3945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2103 -0.9580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5955 -0.7189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0022 -0.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4333 -0.2814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0613 -0.5069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.1144 -0.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8758 -0.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2432 -1.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1145 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0553 -0.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1984 -1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3489 0.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7158 1.0275 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
8 19 1 0 0 0 0
3 20 1 0 0 0 0
16 21 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 18 1 0 0 0 0
15 31 1 0 0 0 0
2 32 1 0 0 0 0
32 33 1 0 0 0 0
27 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 34 35
M SBL 2 1 37
M SMT 2 CH2OH
M SVB 2 37 -3.3489 0.2534
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 OCH3
M SVB 1 35 -1.082 -0.7269
S SKP 8
ID FL5FECGS0010
KNApSAcK_ID C00005644
NAME Patuletin 7-glucoside
CAS_RN 19833-25-1
FORMULA C22H22O13
EXACTMASS 494.10604078999995
AVERAGEMASS 494.40228
SMILES COc(c1O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)c(c(C2=O)c(OC(c(c3)ccc(c3O)O)=C2O)c1)O
M END
