Mol:FL6DACNS0001
From Metabolomics.JP
(Difference between revisions)
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| Line 9: | Line 9: | ||
-0.8897 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | -0.8897 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | ||
-1.4460 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | -1.4460 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| − | -0.3334 -1.1395 0.0000 C 0 0 | + | -0.3334 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2229 -0.8183 0.0000 C 0 0 | + | 0.2229 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2229 -0.1760 0.0000 C 0 0 | + | 0.2229 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
-0.3334 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | -0.3334 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | ||
0.7790 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | 0.7790 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| Line 49: | Line 49: | ||
14 21 1 0 0 0 0 | 14 21 1 0 0 0 0 | ||
8 22 1 1 0 0 0 | 8 22 1 1 0 0 0 | ||
| − | S SKP | + | S SKP 11 |
ID FL6DACNS0001 | ID FL6DACNS0001 | ||
KNApSAcK_ID C00008991 | KNApSAcK_ID C00008991 | ||
| Line 57: | Line 57: | ||
EXACTMASS 306.073952802 | EXACTMASS 306.073952802 | ||
AVERAGEMASS 306.26746 | AVERAGEMASS 306.26746 | ||
| − | SMILES Oc(c3 | + | SMILES Oc(c3)c(O)cc(c3)[C@H](O1)[C@@H](O)[C@@H](O)c(c(O)2)c(cc(O)c2)1 |
| + | AUTODRAW false | ||
M END | M END | ||
Latest revision as of 15:54, 7 January 2010
Copyright: ARM project http://www.metabolome.jp/
22 24 0 0 0 0 0 0 0 0999 V2000
-2.0023 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0023 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4460 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8897 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8897 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4460 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2229 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2229 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3459 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9129 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9129 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3459 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4460 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4797 0.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3459 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4797 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 -1.1394 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 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
9 11 1 6 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
3 17 1 0 0 0 0
7 18 1 1 0 0 0
19 1 1 0 0 0 0
15 20 1 0 0 0 0
14 21 1 0 0 0 0
8 22 1 1 0 0 0
S SKP 11
ID FL6DACNS0001
KNApSAcK_ID C00008991
NAME Catechin-4beta-ol
CAS_RN 93527-39-0
FORMULA C15H14O7
EXACTMASS 306.073952802
AVERAGEMASS 306.26746
SMILES Oc(c3)c(O)cc(c3)[C@H](O1)[C@@H](O)[C@@H](O)c(c(O)2)c(cc(O)c2)1
AUTODRAW false
M END
