Mol:FL5FECGS0004
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 |
| − | -0.3995 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3995 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3995 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3995 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1568 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1568 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7131 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7131 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7131 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7131 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1568 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1568 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2694 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2694 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8257 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8257 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8257 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8257 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2694 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2694 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2694 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2694 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3818 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3818 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9487 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9487 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5157 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5157 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5157 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5157 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9487 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9487 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3818 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3818 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9556 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9556 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1568 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1568 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9487 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9487 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0825 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0825 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9556 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9556 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4423 -0.0232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.4423 -0.0232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.0154 -0.5868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.0154 -0.5868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.4006 -0.3477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.4006 -0.3477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.8074 -0.3413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.8074 -0.3413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.2384 0.0899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2384 0.0899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8664 -0.1356 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.8664 -0.1356 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.6809 -0.6192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6809 -0.6192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0483 -0.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0483 -0.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0825 -0.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0825 -0.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9863 -1.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9863 -1.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7979 -1.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7979 -1.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0674 0.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0674 0.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0225 1.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0225 1.0474 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 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
| − | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
| − | 2 22 1 0 0 0 0 | + | 2 22 1 0 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 26 25 1 1 0 0 0 | + | 26 25 1 1 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
| − | 24 29 1 0 0 0 0 | + | 24 29 1 0 0 0 0 |
| − | 25 30 1 0 0 0 0 | + | 25 30 1 0 0 0 0 |
| − | 26 18 1 0 0 0 0 | + | 26 18 1 0 0 0 0 |
| − | 23 31 1 0 0 0 0 | + | 23 31 1 0 0 0 0 |
| − | 8 32 1 0 0 0 0 | + | 8 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 28 34 1 0 0 0 0 | + | 28 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 -3.0674 0.7512 | + | M SVB 2 37 -3.0674 0.7512 |
| − | 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 1.818 -1.2148 | + | M SVB 1 35 1.818 -1.2148 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FECGS0004 | + | ID FL5FECGS0004 |
| − | KNApSAcK_ID C00005636 | + | KNApSAcK_ID C00005636 |
| − | NAME Quercetagetin 3-methyl ether 7-glucoside | + | NAME Quercetagetin 3-methyl ether 7-glucoside |
| − | CAS_RN 76060-29-2 | + | CAS_RN 76060-29-2 |
| − | FORMULA C22H22O13 | + | FORMULA C22H22O13 |
| − | EXACTMASS 494.10604078999995 | + | EXACTMASS 494.10604078999995 |
| − | AVERAGEMASS 494.40228 | + | AVERAGEMASS 494.40228 |
| − | SMILES O(C)C(=C3c(c4)ccc(c4O)O)C(c(c(O3)2)c(O)c(O)c(c2)O[C@@H]([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O)=O | + | SMILES O(C)C(=C3c(c4)ccc(c4O)O)C(c(c(O3)2)c(O)c(O)c(c2)O[C@@H]([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O)=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
-0.3995 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3995 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1568 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7131 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7131 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1568 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2694 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8257 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8257 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2694 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2694 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3818 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9487 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5157 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5157 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9487 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3818 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9556 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1568 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9487 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0825 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9556 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4423 -0.0232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0154 -0.5868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4006 -0.3477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8074 -0.3413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2384 0.0899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8664 -0.1356 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.6809 -0.6192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0483 -0.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0825 -0.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9863 -1.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7979 -1.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0674 0.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0225 1.0474 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
3 19 1 0 0 0 0
16 20 1 0 0 0 0
15 21 1 0 0 0 0
2 22 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
24 29 1 0 0 0 0
25 30 1 0 0 0 0
26 18 1 0 0 0 0
23 31 1 0 0 0 0
8 32 1 0 0 0 0
32 33 1 0 0 0 0
28 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 -3.0674 0.7512
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 1.818 -1.2148
S SKP 8
ID FL5FECGS0004
KNApSAcK_ID C00005636
NAME Quercetagetin 3-methyl ether 7-glucoside
CAS_RN 76060-29-2
FORMULA C22H22O13
EXACTMASS 494.10604078999995
AVERAGEMASS 494.40228
SMILES O(C)C(=C3c(c4)ccc(c4O)O)C(c(c(O3)2)c(O)c(O)c(c2)O[C@@H]([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O)=O
M END
