Mol:FL5FECNSS010
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 30 32 0 0 0 0 0 0 0 0999 V2000 | + | 30 32 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.2044 -0.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2044 -0.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2044 -0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2044 -0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6481 -1.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6481 -1.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0918 -0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0918 -0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0918 -0.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0918 -0.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6481 0.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6481 0.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5355 -1.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5355 -1.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0208 -0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0208 -0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0208 -0.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0208 -0.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5355 0.1445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5355 0.1445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5355 -1.6411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5355 -1.6411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5769 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5769 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1438 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1438 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7108 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7108 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7108 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7108 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1438 1.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1438 1.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5769 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5769 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6476 -1.6823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6476 -1.6823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8162 0.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8162 0.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6006 -1.1254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6006 -1.1254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9206 -1.1254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9206 -1.1254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2812 -1.1195 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2812 -1.1195 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2812 -0.6300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2812 -0.6300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2812 -1.6632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2812 -1.6632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8922 -0.6049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8922 -0.6049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2600 -1.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2600 -1.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3612 1.6823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3612 1.6823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7254 2.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7254 2.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5768 1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5768 1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4428 1.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4428 1.7992 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 |
| − | 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 |
| − | 18 3 1 0 0 0 0 | + | 18 3 1 0 0 0 0 |
| − | 19 1 1 0 0 0 0 | + | 19 1 1 0 0 0 0 |
| − | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
| − | 22 24 2 0 0 0 0 | + | 22 24 2 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 20 22 1 0 0 0 0 | + | 20 22 1 0 0 0 0 |
| − | 8 20 1 0 0 0 0 | + | 8 20 1 0 0 0 0 |
| − | 2 25 1 0 0 0 0 | + | 2 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 16 27 1 0 0 0 0 | + | 16 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 15 29 1 0 0 0 0 | + | 15 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 29 30 | + | M SAL 3 2 29 30 |
| − | M SBL 3 1 31 | + | M SBL 3 1 31 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 31 2.2044 1.2102 | + | M SVB 3 31 2.2044 1.2102 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 27 28 | + | M SAL 2 2 27 28 |
| − | M SBL 2 1 29 | + | M SBL 2 1 29 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 29 1.3612 1.6823 | + | M SVB 2 29 1.3612 1.6823 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 25 26 | + | M SAL 1 2 25 26 |
| − | M SBL 1 1 27 | + | M SBL 1 1 27 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 27 -2.9189 -0.7276 | + | M SVB 1 27 -2.9189 -0.7276 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FECNSS010 | + | ID FL5FECNSS010 |
| − | KNApSAcK_ID C00004986 | + | KNApSAcK_ID C00004986 |
| − | NAME Quercetagetin 6,3',4'-trimethyl ether 3-O-sulfate | + | NAME Quercetagetin 6,3',4'-trimethyl ether 3-O-sulfate |
| − | CAS_RN 100363-98-2 | + | CAS_RN 100363-98-2 |
| − | FORMULA C18H16O11S | + | FORMULA C18H16O11S |
| − | EXACTMASS 440.041332044 | + | EXACTMASS 440.041332044 |
| − | AVERAGEMASS 440.37904000000003 | + | AVERAGEMASS 440.37904000000003 |
| − | SMILES c(c3OC)(O)cc(O1)c(c3O)C(C(OS(O)(=O)=O)=C1c(c2)cc(OC)c(OC)c2)=O | + | SMILES c(c3OC)(O)cc(O1)c(c3O)C(C(OS(O)(=O)=O)=C1c(c2)cc(OC)c(OC)c2)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
30 32 0 0 0 0 0 0 0 0999 V2000
-2.2044 -0.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2044 -0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6481 -1.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0918 -0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0918 -0.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6481 0.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 -1.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0208 -0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0208 -0.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 0.1445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 -1.6411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5769 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1438 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7108 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7108 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1438 1.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5769 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6476 -1.6823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8162 0.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6006 -1.1254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9206 -1.1254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2812 -1.1195 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2812 -0.6300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2812 -1.6632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8922 -0.6049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2600 -1.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3612 1.6823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7254 2.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5768 1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4428 1.7992 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
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
18 3 1 0 0 0 0
19 1 1 0 0 0 0
22 23 2 0 0 0 0
22 24 2 0 0 0 0
21 22 1 0 0 0 0
20 22 1 0 0 0 0
8 20 1 0 0 0 0
2 25 1 0 0 0 0
25 26 1 0 0 0 0
16 27 1 0 0 0 0
27 28 1 0 0 0 0
15 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 29 30
M SBL 3 1 31
M SMT 3 OCH3
M SVB 3 31 2.2044 1.2102
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 27 28
M SBL 2 1 29
M SMT 2 OCH3
M SVB 2 29 1.3612 1.6823
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 25 26
M SBL 1 1 27
M SMT 1 OCH3
M SVB 1 27 -2.9189 -0.7276
S SKP 8
ID FL5FECNSS010
KNApSAcK_ID C00004986
NAME Quercetagetin 6,3',4'-trimethyl ether 3-O-sulfate
CAS_RN 100363-98-2
FORMULA C18H16O11S
EXACTMASS 440.041332044
AVERAGEMASS 440.37904000000003
SMILES c(c3OC)(O)cc(O1)c(c3O)C(C(OS(O)(=O)=O)=C1c(c2)cc(OC)c(OC)c2)=O
M END
