Mol:FL5FGCNS0020
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 30 33 0 0 0 0 0 0 0 0999 V2000 | + | 30 33 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.1040 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1040 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1040 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1040 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5477 -1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5477 -1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9914 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9914 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9914 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9914 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5477 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5477 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4351 -1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4351 -1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1212 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1212 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1212 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1212 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4351 0.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4351 0.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4351 -1.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4351 -1.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6773 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6773 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2443 -0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2443 -0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8112 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8112 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8112 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8112 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2443 1.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2443 1.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6773 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6773 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7149 0.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7149 0.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0925 -0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0925 -0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7149 -1.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7149 -1.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9841 -1.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9841 -1.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2697 -1.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2697 -1.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5277 1.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5277 1.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9691 2.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9691 2.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2697 0.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2697 0.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8332 1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8332 1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8112 0.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8112 0.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8112 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8112 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9872 -1.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9872 -1.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8532 -1.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8532 -1.8137 0.0000 C 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 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 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 |
| − | 9 12 1 0 0 0 0 | + | 9 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 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 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 20 2 1 0 0 0 0 | + | 20 2 1 0 0 0 0 |
| − | 3 21 1 0 0 0 0 | + | 3 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 16 23 1 0 0 0 0 | + | 16 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 6 25 1 0 0 0 0 | + | 6 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 15 27 1 0 0 0 0 | + | 15 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 8 29 1 0 0 0 0 | + | 8 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | M STY 1 5 SUP | + | M STY 1 5 SUP |
| − | M SLB 1 5 5 | + | M SLB 1 5 5 |
| − | M SAL 5 2 29 30 | + | M SAL 5 2 29 30 |
| − | M SBL 5 1 32 | + | M SBL 5 1 32 |
| − | M SMT 5 OCH3 | + | M SMT 5 OCH3 |
| − | M SVB 5 32 0.3315 -0.9987 | + | M SVB 5 32 0.3315 -0.9987 |
| − | M STY 1 4 SUP | + | M STY 1 4 SUP |
| − | M SLB 1 4 4 | + | M SLB 1 4 4 |
| − | M SAL 4 2 27 28 | + | M SAL 4 2 27 28 |
| − | M SBL 4 1 30 | + | M SBL 4 1 30 |
| − | M SMT 4 OCH3 | + | M SMT 4 OCH3 |
| − | M SVB 4 30 2.378 1.1317 | + | M SVB 4 30 2.378 1.1317 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 25 26 | + | M SAL 3 2 25 26 |
| − | M SBL 3 1 28 | + | M SBL 3 1 28 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 28 -1.2697 0.7229 | + | M SVB 3 28 -1.2697 0.7229 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 23 24 | + | M SAL 2 2 23 24 |
| − | M SBL 2 1 26 | + | M SBL 2 1 26 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 26 1.5277 1.7079 | + | M SVB 2 26 1.5277 1.7079 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 21 22 | + | M SAL 1 2 21 22 |
| − | M SBL 1 1 24 | + | M SBL 1 1 24 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 24 -1.9841 -1.2954 | + | M SVB 1 24 -1.9841 -1.2954 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FGCNS0020 | + | ID FL5FGCNS0020 |
| − | KNApSAcK_ID C00005062 | + | KNApSAcK_ID C00005062 |
| − | NAME Melicophyllin | + | NAME Melicophyllin |
| − | CAS_RN 119968-22-8 | + | CAS_RN 119968-22-8 |
| − | FORMULA C21H20O9 | + | FORMULA C21H20O9 |
| − | EXACTMASS 416.11073223799997 | + | EXACTMASS 416.11073223799997 |
| − | AVERAGEMASS 416.37809999999996 | + | AVERAGEMASS 416.37809999999996 |
| − | SMILES C(O1)Oc(c(OC)2)c1c(OC)c(O3)c2C(C(=C(c(c4)cc(c(c4)OC)OC)3)OC)=O | + | SMILES C(O1)Oc(c(OC)2)c1c(OC)c(O3)c2C(C(=C(c(c4)cc(c(c4)OC)OC)3)OC)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
30 33 0 0 0 0 0 0 0 0999 V2000
-2.1040 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1040 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5477 -1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9914 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9914 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5477 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4351 -1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1212 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1212 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4351 0.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4351 -1.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6773 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2443 -0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8112 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8112 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2443 1.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6773 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7149 0.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0925 -0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7149 -1.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9841 -1.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2697 -1.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5277 1.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9691 2.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2697 0.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8332 1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8112 0.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8112 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9872 -1.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8532 -1.8137 0.0000 C 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 2 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
9 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 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
1 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 2 1 0 0 0 0
3 21 1 0 0 0 0
21 22 1 0 0 0 0
16 23 1 0 0 0 0
23 24 1 0 0 0 0
6 25 1 0 0 0 0
25 26 1 0 0 0 0
15 27 1 0 0 0 0
27 28 1 0 0 0 0
8 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 5 SUP
M SLB 1 5 5
M SAL 5 2 29 30
M SBL 5 1 32
M SMT 5 OCH3
M SVB 5 32 0.3315 -0.9987
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 27 28
M SBL 4 1 30
M SMT 4 OCH3
M SVB 4 30 2.378 1.1317
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 25 26
M SBL 3 1 28
M SMT 3 OCH3
M SVB 3 28 -1.2697 0.7229
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 23 24
M SBL 2 1 26
M SMT 2 OCH3
M SVB 2 26 1.5277 1.7079
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 21 22
M SBL 1 1 24
M SMT 1 OCH3
M SVB 1 24 -1.9841 -1.2954
S SKP 8
ID FL5FGCNS0020
KNApSAcK_ID C00005062
NAME Melicophyllin
CAS_RN 119968-22-8
FORMULA C21H20O9
EXACTMASS 416.11073223799997
AVERAGEMASS 416.37809999999996
SMILES C(O1)Oc(c(OC)2)c1c(OC)c(O3)c2C(C(=C(c(c4)cc(c(c4)OC)OC)3)OC)=O
M END
