Mol:FLIBALCS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.5905 0.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5905 0.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5905 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5905 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0342 -0.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0342 -0.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5221 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5221 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5221 0.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5221 0.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0342 1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0342 1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0784 -0.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0784 -0.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6347 0.1574 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.6347 0.1574 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.6347 0.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6347 0.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0784 1.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0784 1.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0784 -0.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0784 -0.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0342 -0.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0342 -0.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1438 -0.0872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.1438 -0.0872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.6282 -0.6647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.6282 -0.6647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.1126 -0.3553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.1126 -0.3553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.4113 -0.4378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.4113 -0.4378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.9063 0.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9063 0.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4632 -0.2522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.4632 -0.2522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.8434 -0.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8434 -0.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2706 -0.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2706 -0.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5585 -0.8657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5585 -0.8657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1466 1.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1466 1.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2572 -0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2572 -0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7859 -1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7859 -1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3147 -0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3147 -0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3147 -0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3147 -0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7859 0.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7859 0.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2572 -0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2572 -0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8434 -1.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8434 -1.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7285 -1.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7285 -1.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6643 0.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6643 0.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6194 0.9311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6194 0.9311 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 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 3 12 1 0 0 0 0 | + | 3 12 1 0 0 0 0 |
| − | 13 14 1 1 0 0 0 | + | 13 14 1 1 0 0 0 |
| − | 14 15 1 1 0 0 0 | + | 14 15 1 1 0 0 0 |
| − | 16 15 1 1 0 0 0 | + | 16 15 1 1 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
| − | 13 19 1 0 0 0 0 | + | 13 19 1 0 0 0 0 |
| − | 14 20 1 0 0 0 0 | + | 14 20 1 0 0 0 0 |
| − | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
| − | 2 16 1 0 0 0 0 | + | 2 16 1 0 0 0 0 |
| − | 1 22 1 0 0 0 0 | + | 1 22 1 0 0 0 0 |
| − | 23 24 2 0 0 0 0 | + | 23 24 2 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 2 0 0 0 0 | + | 25 26 2 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 28 2 0 0 0 0 | + | 27 28 2 0 0 0 0 |
| − | 28 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
| − | 28 8 1 0 0 0 0 | + | 28 8 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 23 30 1 0 0 0 0 | + | 23 30 1 0 0 0 0 |
| − | 18 31 1 0 0 0 0 | + | 18 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 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 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 34 | + | M SBL 1 1 34 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 34 -2.6643 0.6349 | + | M SVB 1 34 -2.6643 0.6349 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIBALCS0001 | + | ID FLIBALCS0001 |
| − | KNApSAcK_ID C00006120 | + | KNApSAcK_ID C00006120 |
| − | NAME Macrocarposide | + | NAME Macrocarposide |
| − | CAS_RN 105798-86-5 | + | CAS_RN 105798-86-5 |
| − | FORMULA C21H22O11 | + | FORMULA C21H22O11 |
| − | EXACTMASS 450.116211546 | + | EXACTMASS 450.116211546 |
| − | AVERAGEMASS 450.39278 | + | AVERAGEMASS 450.39278 |
| − | SMILES Oc(c4)cc(c(c4)C(C3)C(c(c(O3)2)c(c(c(O)c2)[C@@H]([C@@H](O)1)OC(CO)[C@H](O)[C@@H]1O)O)=O)O | + | SMILES Oc(c4)cc(c(c4)C(C3)C(c(c(O3)2)c(c(c(O)c2)[C@@H]([C@@H](O)1)OC(CO)[C@H](O)[C@@H]1O)O)=O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-0.5905 0.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5905 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0342 -0.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5221 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5221 0.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0342 1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0784 -0.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6347 0.1574 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.6347 0.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0784 1.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0784 -0.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0342 -0.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1438 -0.0872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6282 -0.6647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1126 -0.3553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4113 -0.4378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9063 0.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4632 -0.2522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.8434 -0.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2706 -0.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5585 -0.8657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1466 1.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2572 -0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7859 -1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3147 -0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3147 -0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7859 0.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2572 -0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8434 -1.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7285 -1.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6643 0.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6194 0.9311 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
7 11 2 0 0 0 0
3 12 1 0 0 0 0
13 14 1 1 0 0 0
14 15 1 1 0 0 0
16 15 1 1 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 13 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
2 16 1 0 0 0 0
1 22 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 23 1 0 0 0 0
28 8 1 0 0 0 0
25 29 1 0 0 0 0
23 30 1 0 0 0 0
18 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 CH2OH
M SVB 1 34 -2.6643 0.6349
S SKP 8
ID FLIBALCS0001
KNApSAcK_ID C00006120
NAME Macrocarposide
CAS_RN 105798-86-5
FORMULA C21H22O11
EXACTMASS 450.116211546
AVERAGEMASS 450.39278
SMILES Oc(c4)cc(c(c4)C(C3)C(c(c(O3)2)c(c(c(O)c2)[C@@H]([C@@H](O)1)OC(CO)[C@H](O)[C@@H]1O)O)=O)O
M END
