Mol:FL5FECGS0003
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | 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 |
| − | -0.5325 0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5325 0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5325 -0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5325 -0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0238 -0.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0238 -0.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5801 -0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5801 -0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5801 0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5801 0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0238 0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0238 0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1364 -0.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1364 -0.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6927 -0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6927 -0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6927 0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6927 0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1364 0.4561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1364 0.4561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1364 -1.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1364 -1.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2488 0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2488 0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8157 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8157 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3827 0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3827 0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3827 1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3827 1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8157 1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8157 1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2488 1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2488 1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0886 0.4560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0886 0.4560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0238 -1.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0238 -1.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8157 2.0925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8157 2.0925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9495 1.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9495 1.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0886 -0.8285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0886 -0.8285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4722 -1.1767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.4722 -1.1767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.0453 -1.7403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.0453 -1.7403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.4305 -1.5012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.4305 -1.5012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.8372 -1.4948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.8372 -1.4948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.2683 -1.0636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2683 -1.0636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8963 -1.2891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.8963 -1.2891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.0211 -1.1287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0211 -1.1287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4483 -2.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4483 -2.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0782 -2.0925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0782 -2.0925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8534 -0.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8534 -0.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6649 -0.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6649 -0.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1839 -0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1839 -0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1708 -0.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1708 -0.3675 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 |
| − | 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 31 1 0 0 0 0 | + | 25 31 1 0 0 0 0 |
| − | 26 22 1 0 0 0 0 | + | 26 22 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 -3.1839 -0.5288 | + | M SVB 2 37 -3.1839 -0.5288 |
| − | 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 1.685 -0.904 | + | M SVB 1 35 1.685 -0.904 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FECGS0003 | + | ID FL5FECGS0003 |
| − | KNApSAcK_ID C00005635 | + | KNApSAcK_ID C00005635 |
| − | NAME Quercetagetin 3-methyl ether 6-glucoside | + | NAME Quercetagetin 3-methyl ether 6-glucoside |
| − | CAS_RN 64190-89-2 | + | CAS_RN 64190-89-2 |
| − | FORMULA C22H22O13 | + | FORMULA C22H22O13 |
| − | EXACTMASS 494.10604078999995 | + | EXACTMASS 494.10604078999995 |
| − | AVERAGEMASS 494.40228 | + | AVERAGEMASS 494.40228 |
| − | SMILES O=C(c23)C(OC)=C(Oc2cc(c(O[C@H](O4)[C@@H](O)[C@H]([C@H](C(CO)4)O)O)c(O)3)O)c(c1)ccc(c1O)O | + | SMILES O=C(c23)C(OC)=C(Oc2cc(c(O[C@H](O4)[C@@H](O)[C@H]([C@H](C(CO)4)O)O)c(O)3)O)c(c1)ccc(c1O)O |
M END | M END | ||
| − | |||
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
-0.5325 0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5325 -0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0238 -0.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5801 -0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5801 0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0238 0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1364 -0.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6927 -0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6927 0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1364 0.4561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1364 -1.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2488 0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8157 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3827 0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3827 1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8157 1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2488 1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0886 0.4560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0238 -1.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8157 2.0925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9495 1.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0886 -0.8285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4722 -1.1767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0453 -1.7403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4305 -1.5012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8372 -1.4948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2683 -1.0636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8963 -1.2891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.0211 -1.1287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4483 -2.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0782 -2.0925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8534 -0.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6649 -0.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1839 -0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1708 -0.3675 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
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 31 1 0 0 0 0
26 22 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 -3.1839 -0.5288
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 1.685 -0.904
S SKP 8
ID FL5FECGS0003
KNApSAcK_ID C00005635
NAME Quercetagetin 3-methyl ether 6-glucoside
CAS_RN 64190-89-2
FORMULA C22H22O13
EXACTMASS 494.10604078999995
AVERAGEMASS 494.40228
SMILES O=C(c23)C(OC)=C(Oc2cc(c(O[C@H](O4)[C@@H](O)[C@H]([C@H](C(CO)4)O)O)c(O)3)O)c(c1)ccc(c1O)O
M END
