Mol:FL4DFAGS0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 36 39 0 0 0 0 0 0 0 0999 V2000 | + | 36 39 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.1991 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1991 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6782 -1.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6782 -1.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1573 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1573 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1573 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1573 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6782 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6782 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1991 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1991 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3636 -1.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3636 -1.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8845 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8845 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8845 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8845 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3636 -0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3636 -0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3636 -1.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3636 -1.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4642 -0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4642 -0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9929 -0.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9929 -0.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5216 -0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5216 -0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5216 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5216 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9929 0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9929 0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4642 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4642 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7322 -0.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7322 -0.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3527 -1.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3527 -1.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0503 0.6451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0503 0.6451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6782 -2.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6782 -2.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5579 1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5579 1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4870 0.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4870 0.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9615 0.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9615 0.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5449 0.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5449 0.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6720 1.1161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6720 1.1161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2013 1.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2013 1.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9572 1.6293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9572 1.6293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9647 1.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9647 1.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9540 0.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9540 0.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6782 0.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6782 0.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6530 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6530 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0503 0.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0503 0.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7622 -0.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7622 -0.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1247 2.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1247 2.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4103 1.6607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4103 1.6607 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 |
| − | 3 7 1 0 0 0 0 | + | 3 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 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 6 0 0 0 | + | 9 12 1 6 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 |
| − | 6 18 1 0 0 0 0 | + | 6 18 1 0 0 0 0 |
| − | 8 19 1 1 0 0 0 | + | 8 19 1 1 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 2 21 1 0 0 0 0 | + | 2 21 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 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 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 5 31 1 0 0 0 0 | + | 5 31 1 0 0 0 0 |
| − | 31 25 1 0 0 0 0 | + | 31 25 1 0 0 0 0 |
| − | 30 32 1 0 0 0 0 | + | 30 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 32 34 2 0 0 0 0 | + | 32 34 2 0 0 0 0 |
| − | 27 35 1 0 0 0 0 | + | 27 35 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 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 35 36 | + | M SAL 1 2 35 36 |
| − | M SBL 1 1 38 | + | M SBL 1 1 38 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SBV 1 38 -7.3735 3.9187 | + | M SBV 1 38 -7.3735 3.9187 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL4DFAGS0002 | + | ID FL4DFAGS0002 |
| − | KNApSAcK_ID C00008690 | + | KNApSAcK_ID C00008690 |
| − | NAME 2''-Acetylcallunin | + | NAME 2''-Acetylcallunin |
| − | CAS_RN 164920-58-5 | + | CAS_RN 164920-58-5 |
| − | FORMULA C23H24O13 | + | FORMULA C23H24O13 |
| − | EXACTMASS 508.121690854 | + | EXACTMASS 508.121690854 |
| − | AVERAGEMASS 508.42886 | + | AVERAGEMASS 508.42886 |
| − | SMILES c(c4)(ccc(c4)C(C3O)Oc(c(C3=O)1)c(OC(O2)C(OC(C)=O)C(O)C(C2CO)O)c(cc1O)O)O | + | SMILES c(c4)(ccc(c4)C(C3O)Oc(c(C3=O)1)c(OC(O2)C(OC(C)=O)C(O)C(C2CO)O)c(cc1O)O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
36 39 0 0 0 0 0 0 0 0999 V2000
-1.1991 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6782 -1.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1573 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1573 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6782 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1991 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3636 -1.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8845 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8845 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3636 -0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3636 -1.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4642 -0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9929 -0.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5216 -0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5216 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9929 0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4642 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7322 -0.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3527 -1.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0503 0.6451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6782 -2.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5579 1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4870 0.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9615 0.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5449 0.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6720 1.1161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2013 1.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9572 1.6293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9647 1.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9540 0.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6782 0.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6530 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0503 0.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7622 -0.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1247 2.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4103 1.6607 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
3 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 4 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 6 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
6 18 1 0 0 0 0
8 19 1 1 0 0 0
15 20 1 0 0 0 0
2 21 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
5 31 1 0 0 0 0
31 25 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
27 35 1 0 0 0 0
35 36 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 35 36
M SBL 1 1 38
M SMT 1 CH2OH
M SBV 1 38 -7.3735 3.9187
S SKP 8
ID FL4DFAGS0002
KNApSAcK_ID C00008690
NAME 2''-Acetylcallunin
CAS_RN 164920-58-5
FORMULA C23H24O13
EXACTMASS 508.121690854
AVERAGEMASS 508.42886
SMILES c(c4)(ccc(c4)C(C3O)Oc(c(C3=O)1)c(OC(O2)C(OC(C)=O)C(O)C(C2CO)O)c(cc1O)O)O
M END
