Mol:FL1CAAGS0004
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 31 33 0 0 0 0 0 0 0 0999 V2000 | + | 31 33 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.5943 1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5943 1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5943 0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5943 0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0403 0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0403 0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4863 0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4863 0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4863 1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4863 1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0403 1.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0403 1.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0674 0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0674 0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6199 0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6199 0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1713 0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1713 0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7214 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7214 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2598 0.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2598 0.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7982 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7982 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7982 1.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7982 1.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2598 1.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2598 1.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7214 1.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7214 1.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0674 -0.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0674 -0.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3234 1.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3234 1.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0403 -0.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0403 -0.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1480 1.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1480 1.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0674 1.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0674 1.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9362 -0.6963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -2.9362 -0.6963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.5900 -1.1534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.5900 -1.1534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.0914 -0.9595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.0914 -0.9595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.5717 -0.9652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.5717 -0.9652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.9599 -0.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9599 -0.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4692 -0.7875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.4692 -0.7875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.3232 -0.4728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3232 -0.4728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9169 -1.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9169 -1.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8057 -1.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8057 -1.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6583 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6583 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6153 0.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6153 0.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 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 11 2 0 0 0 0 | + | 10 11 2 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 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 10 1 0 0 0 0 | + | 15 10 1 0 0 0 0 |
| − | 7 16 2 0 0 0 0 | + | 7 16 2 0 0 0 0 |
| − | 17 13 1 0 0 0 0 | + | 17 13 1 0 0 0 0 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 5 20 1 0 0 0 0 | + | 5 20 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 18 1 0 0 0 0 | + | 24 18 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 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 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 32 -2.6583 0.0226 | + | M SVB 1 32 -2.6583 0.0226 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1CAAGS0004 | + | ID FL1CAAGS0004 |
| − | KNApSAcK_ID C00007881 | + | KNApSAcK_ID C00007881 |
| − | NAME Isosalipurposide | + | NAME Isosalipurposide |
| − | CAS_RN 4547-85-7 | + | CAS_RN 4547-85-7 |
| − | FORMULA C21H22O10 | + | FORMULA C21H22O10 |
| − | EXACTMASS 434.121296924 | + | EXACTMASS 434.121296924 |
| − | AVERAGEMASS 434.39338 | + | AVERAGEMASS 434.39338 |
| − | SMILES [C@@H]([C@@H]1Oc(c2)c(C(=O)C=Cc(c3)ccc(O)c3)c(cc(O)2)O)(O)[C@@H](O)[C@@H](O)C(O1)CO | + | SMILES [C@@H]([C@@H]1Oc(c2)c(C(=O)C=Cc(c3)ccc(O)c3)c(cc(O)2)O)(O)[C@@H](O)[C@@H](O)C(O1)CO |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
31 33 0 0 0 0 0 0 0 0999 V2000
-1.5943 1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5943 0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0403 0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4863 0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4863 1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0403 1.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0674 0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6199 0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1713 0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7214 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2598 0.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7982 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7982 1.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2598 1.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7214 1.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0674 -0.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3234 1.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0403 -0.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1480 1.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0674 1.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9362 -0.6963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5900 -1.1534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0914 -0.9595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5717 -0.9652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9599 -0.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4692 -0.7875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.3232 -0.4728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9169 -1.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8057 -1.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6583 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6153 0.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 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 11 2 0 0 0 0
11 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 10 1 0 0 0 0
7 16 2 0 0 0 0
17 13 1 0 0 0 0
3 18 1 0 0 0 0
1 19 1 0 0 0 0
5 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 18 1 0 0 0 0
26 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 32
M SMT 1 CH2OH
M SVB 1 32 -2.6583 0.0226
S SKP 8
ID FL1CAAGS0004
KNApSAcK_ID C00007881
NAME Isosalipurposide
CAS_RN 4547-85-7
FORMULA C21H22O10
EXACTMASS 434.121296924
AVERAGEMASS 434.39338
SMILES [C@@H]([C@@H]1Oc(c2)c(C(=O)C=Cc(c3)ccc(O)c3)c(cc(O)2)O)(O)[C@@H](O)[C@@H](O)C(O1)CO
M END
