Mol:FL2FAAGS0004
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 31 34 0 0 0 0 0 0 0 0999 V2000 | + | 31 34 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.3928 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3928 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3928 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3928 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8365 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8365 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2802 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2802 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2802 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2802 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8365 1.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8365 1.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2761 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2761 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8324 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8324 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8324 0.7174 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.8324 0.7174 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.2761 1.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2761 1.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3885 1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3885 1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9555 0.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9555 0.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5224 1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5224 1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5224 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5224 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9555 2.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9555 2.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3885 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3885 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2761 -0.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2761 -0.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9491 1.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9491 1.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0894 2.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0894 2.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8365 -0.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8365 -0.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7047 -1.2823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -2.7047 -1.2823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.3606 -1.7366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.3606 -1.7366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.8650 -1.5439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.8650 -1.5439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.3869 -1.5387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.3869 -1.5387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.7344 -1.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7344 -1.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2405 -1.3729 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.2405 -1.3729 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.1471 -1.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1471 -1.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6854 -2.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6854 -2.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5811 -2.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5811 -2.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4194 -0.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4194 -0.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3871 -0.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3871 -0.4712 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 1 0 0 0 0 | + | 8 9 1 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 |
| − | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 18 1 1 0 0 0 0 | + | 18 1 1 0 0 0 0 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 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 20 1 0 0 0 0 | + | 24 20 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 33 | + | M SBL 1 1 33 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 33 -2.4194 -0.7233 | + | M SVB 1 33 -2.4194 -0.7233 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL2FAAGS0004 | + | ID FL2FAAGS0004 |
| − | KNApSAcK_ID C00008204 | + | KNApSAcK_ID C00008204 |
| − | NAME Floribundoside | + | NAME Floribundoside |
| − | CAS_RN 529-41-9 | + | CAS_RN 529-41-9 |
| − | FORMULA C21H22O10 | + | FORMULA C21H22O10 |
| − | EXACTMASS 434.121296924 | + | EXACTMASS 434.121296924 |
| − | AVERAGEMASS 434.39338 | + | AVERAGEMASS 434.39338 |
| − | SMILES [C@@H]([C@@H]1Oc(c4)c(C(=O)3)c(cc(O)4)OC(C3)c(c2)ccc(O)c2)(O)[C@@H](O)[C@@H](O)C(O1)CO | + | SMILES [C@@H]([C@@H]1Oc(c4)c(C(=O)3)c(cc(O)4)OC(C3)c(c2)ccc(O)c2)(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 34 0 0 0 0 0 0 0 0999 V2000
-1.3928 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3928 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8365 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2802 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2802 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8365 1.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2761 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8324 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8324 0.7174 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.2761 1.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3885 1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9555 0.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5224 1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5224 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9555 2.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3885 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2761 -0.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9491 1.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0894 2.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8365 -0.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7047 -1.2823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3606 -1.7366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8650 -1.5439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3869 -1.5387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7344 -1.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2405 -1.3729 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.1471 -1.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6854 -2.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5811 -2.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4194 -0.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3871 -0.4712 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 0 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
7 17 2 0 0 0 0
18 1 1 0 0 0 0
14 19 1 0 0 0 0
3 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 20 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 33
M SMT 1 CH2OH
M SVB 1 33 -2.4194 -0.7233
S SKP 8
ID FL2FAAGS0004
KNApSAcK_ID C00008204
NAME Floribundoside
CAS_RN 529-41-9
FORMULA C21H22O10
EXACTMASS 434.121296924
AVERAGEMASS 434.39338
SMILES [C@@H]([C@@H]1Oc(c4)c(C(=O)3)c(cc(O)4)OC(C3)c(c2)ccc(O)c2)(O)[C@@H](O)[C@@H](O)C(O1)CO
M END
