Mol:FL5FAANSS004
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 |
| − | -2.0392 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0392 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0392 -0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0392 -0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4829 -1.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4829 -1.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9266 -0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9266 -0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9266 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9266 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4829 0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4829 0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3703 -1.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3703 -1.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1860 -0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1860 -0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1860 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1860 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3703 0.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3703 0.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3703 -1.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3703 -1.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7421 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7421 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3091 -0.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3091 -0.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8760 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8760 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8760 0.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8760 0.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3091 1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3091 1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7421 0.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7421 0.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7421 -1.0634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7421 -1.0634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4829 -1.7056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4829 -1.7056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4428 1.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4428 1.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7129 0.2360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7129 0.2360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1323 0.2360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1323 0.2360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1323 0.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1323 0.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1323 -0.3078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1323 -0.3078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5542 0.2360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5542 0.2360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3227 -1.0428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3227 -1.0428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3227 -0.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3227 -0.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3227 -1.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3227 -1.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9008 -1.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9008 -1.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1348 1.2161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1348 1.2161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1348 1.7056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1348 1.7056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1348 0.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1348 0.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7129 1.2161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7129 1.2161 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 |
| − | 8 18 1 0 0 0 0 | + | 8 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 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 |
| − | 22 25 1 0 0 0 0 | + | 22 25 1 0 0 0 0 |
| − | 25 1 1 0 0 0 0 | + | 25 1 1 0 0 0 0 |
| − | 26 27 2 0 0 0 0 | + | 26 27 2 0 0 0 0 |
| − | 26 28 2 0 0 0 0 | + | 26 28 2 0 0 0 0 |
| − | 26 29 1 0 0 0 0 | + | 26 29 1 0 0 0 0 |
| − | 18 26 1 0 0 0 0 | + | 18 26 1 0 0 0 0 |
| − | 30 31 2 0 0 0 0 | + | 30 31 2 0 0 0 0 |
| − | 30 32 2 0 0 0 0 | + | 30 32 2 0 0 0 0 |
| − | 30 33 1 0 0 0 0 | + | 30 33 1 0 0 0 0 |
| − | 20 30 1 0 0 0 0 | + | 20 30 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FAANSS004 | + | ID FL5FAANSS004 |
| − | KNApSAcK_ID C00004948 | + | KNApSAcK_ID C00004948 |
| − | NAME Kaempferol 3,7,4'-tri-O-sulfate | + | NAME Kaempferol 3,7,4'-tri-O-sulfate |
| − | CAS_RN 79174-98-4 | + | CAS_RN 79174-98-4 |
| − | FORMULA C15H10O15S3 | + | FORMULA C15H10O15S3 |
| − | EXACTMASS 525.91818172 | + | EXACTMASS 525.91818172 |
| − | AVERAGEMASS 526.4289 | + | AVERAGEMASS 526.4289 |
| − | SMILES Oc(c3)c(c(cc3OS(O)(=O)=O)2)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)ccc(c1)OS(O)(=O)=O | + | SMILES Oc(c3)c(c(cc3OS(O)(=O)=O)2)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)ccc(c1)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
-2.0392 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0392 -0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4829 -1.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9266 -0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9266 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4829 0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3703 -1.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1860 -0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1860 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3703 0.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3703 -1.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7421 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3091 -0.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8760 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8760 0.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3091 1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7421 0.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7421 -1.0634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4829 -1.7056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4428 1.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7129 0.2360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1323 0.2360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1323 0.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1323 -0.3078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5542 0.2360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3227 -1.0428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3227 -0.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3227 -1.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9008 -1.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1348 1.2161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1348 1.7056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1348 0.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7129 1.2161 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
8 18 1 0 0 0 0
3 19 1 0 0 0 0
15 20 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
25 1 1 0 0 0 0
26 27 2 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
18 26 1 0 0 0 0
30 31 2 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
20 30 1 0 0 0 0
S SKP 8
ID FL5FAANSS004
KNApSAcK_ID C00004948
NAME Kaempferol 3,7,4'-tri-O-sulfate
CAS_RN 79174-98-4
FORMULA C15H10O15S3
EXACTMASS 525.91818172
AVERAGEMASS 526.4289
SMILES Oc(c3)c(c(cc3OS(O)(=O)=O)2)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)ccc(c1)OS(O)(=O)=O
M END
