Mol:FL5FFCNSS002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 35 0 0 0 0 0 0 0 0999 V2000 | + | 33 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.1546 -0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1546 -0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1546 -1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1546 -1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5983 -1.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5983 -1.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0420 -1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0420 -1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0420 -0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0420 -0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5983 -0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5983 -0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4857 -1.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4857 -1.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0706 -1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0706 -1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0706 -0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0706 -0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4857 -0.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4857 -0.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4857 -2.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4857 -2.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7711 -0.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7711 -0.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3380 -0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3380 -0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9050 -0.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9050 -0.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9050 0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9050 0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3380 0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3380 0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7711 0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7711 0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5983 -2.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5983 -2.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5118 0.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5118 0.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8873 -1.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8873 -1.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2658 -1.8858 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2658 -1.8858 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2658 -1.4038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2658 -1.4038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7502 -1.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7502 -1.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2658 -2.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2658 -2.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3162 1.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3162 1.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3162 2.0025 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3162 2.0025 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6984 2.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6984 2.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3162 2.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3162 2.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8112 2.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8112 2.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5118 -0.0430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5118 -0.0430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0117 0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0117 0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3433 0.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3433 0.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9287 1.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9287 1.1291 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 |
| − | 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 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 19 15 1 0 0 0 0 | + | 19 15 1 0 0 0 0 |
| − | 4 3 1 0 0 0 0 | + | 4 3 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
| − | 21 23 1 0 0 0 0 | + | 21 23 1 0 0 0 0 |
| − | 21 24 2 0 0 0 0 | + | 21 24 2 0 0 0 0 |
| − | 23 8 1 0 0 0 0 | + | 23 8 1 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 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 26 29 2 0 0 0 0 | + | 26 29 2 0 0 0 0 |
| − | 16 25 1 0 0 0 0 | + | 16 25 1 0 0 0 0 |
| − | 1 30 1 0 0 0 0 | + | 1 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 6 32 1 0 0 0 0 | + | 6 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 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 32 33 | + | M SAL 2 2 32 33 |
| − | M SBL 2 1 34 | + | M SBL 2 1 34 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 34 -1.3433 0.2191 | + | M SVB 2 34 -1.3433 0.2191 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 30 31 | + | M SAL 1 2 30 31 |
| − | M SBL 1 1 32 | + | M SBL 1 1 32 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 32 -2.5118 -0.043 | + | M SVB 1 32 -2.5118 -0.043 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FFCNSS002 | + | ID FL5FFCNSS002 |
| − | KNApSAcK_ID C00006077 | + | KNApSAcK_ID C00006077 |
| − | NAME Gossypetin 7,8-dimethyl ether 3,3'-disulfate;2-[4-Hydroxy-3-(sulfooxy)phenyl]-5-hydroxy-7,8-dimethoxy-3-(sulfooxy)-4H-1-benzopyran-4-one | + | NAME Gossypetin 7,8-dimethyl ether 3,3'-disulfate;2-[4-Hydroxy-3-(sulfooxy)phenyl]-5-hydroxy-7,8-dimethoxy-3-(sulfooxy)-4H-1-benzopyran-4-one |
| − | CAS_RN 164163-87-5 | + | CAS_RN 164163-87-5 |
| − | FORMULA C17H14O14S2 | + | FORMULA C17H14O14S2 |
| − | EXACTMASS 505.982496536 | + | EXACTMASS 505.982496536 |
| − | AVERAGEMASS 506.41666000000004 | + | AVERAGEMASS 506.41666000000004 |
| − | SMILES COc(c3)c(OC)c(O1)c(c(O)3)C(=O)C(OS(O)(=O)=O)=C1c(c2)cc(c(O)c2)OS(O)(=O)=O | + | SMILES COc(c3)c(OC)c(O1)c(c(O)3)C(=O)C(OS(O)(=O)=O)=C1c(c2)cc(c(O)c2)OS(O)(=O)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
33 35 0 0 0 0 0 0 0 0999 V2000
-2.1546 -0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1546 -1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5983 -1.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0420 -1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0420 -0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5983 -0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4857 -1.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0706 -1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0706 -0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4857 -0.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4857 -2.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7711 -0.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3380 -0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 -0.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3380 0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7711 0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5983 -2.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5118 0.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8873 -1.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2658 -1.8858 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2658 -1.4038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7502 -1.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2658 -2.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3162 1.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3162 2.0025 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6984 2.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3162 2.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8112 2.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5118 -0.0430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0117 0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3433 0.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9287 1.1291 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
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
3 18 1 0 0 0 0
19 15 1 0 0 0 0
4 3 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
23 8 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
16 25 1 0 0 0 0
1 30 1 0 0 0 0
30 31 1 0 0 0 0
6 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 34
M SMT 2 OCH3
M SVB 2 34 -1.3433 0.2191
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 32
M SMT 1 OCH3
M SVB 1 32 -2.5118 -0.043
S SKP 8
ID FL5FFCNSS002
KNApSAcK_ID C00006077
NAME Gossypetin 7,8-dimethyl ether 3,3'-disulfate;2-[4-Hydroxy-3-(sulfooxy)phenyl]-5-hydroxy-7,8-dimethoxy-3-(sulfooxy)-4H-1-benzopyran-4-one
CAS_RN 164163-87-5
FORMULA C17H14O14S2
EXACTMASS 505.982496536
AVERAGEMASS 506.41666000000004
SMILES COc(c3)c(OC)c(O1)c(c(O)3)C(=O)C(OS(O)(=O)=O)=C1c(c2)cc(c(O)c2)OS(O)(=O)=O
M END
