Mol:FL2FF9GS0003
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 36 0 0 0 0 0 0 0 0999 V2000 | + | 33 36 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.0710 0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0710 0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5502 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5502 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0293 0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0293 0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0293 0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0293 0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5502 0.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5502 0.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0710 0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0710 0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4916 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4916 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0125 0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0125 0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0125 0.6492 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.0125 0.6492 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.4916 0.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4916 0.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4916 -0.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4916 -0.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5502 -0.8539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5502 -0.8539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5922 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5922 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1209 0.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1209 0.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6496 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6496 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6496 1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6496 1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1209 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1209 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5922 1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5922 1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2649 -1.1262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -2.2649 -1.1262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -1.9208 -1.5805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.9208 -1.5805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.4253 -1.3878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.4253 -1.3878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.9471 -1.3826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.9471 -1.3826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.2946 -1.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2946 -1.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8007 -1.2168 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -1.8007 -1.2168 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -2.7073 -1.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7073 -1.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2456 -2.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2456 -2.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1413 -1.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1413 -1.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4283 1.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4283 1.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9284 2.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9284 2.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2900 1.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2900 1.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1297 2.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1297 2.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0699 -0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0699 -0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0557 -0.3228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0557 -0.3228 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 |
| − | 2 12 1 0 0 0 0 | + | 2 12 1 0 0 0 0 |
| − | 9 13 1 0 0 0 0 | + | 9 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 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
| − | 19 20 1 1 0 0 0 | + | 19 20 1 1 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
| − | 19 25 1 0 0 0 0 | + | 19 25 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 12 1 0 0 0 0 | + | 22 12 1 0 0 0 0 |
| − | 6 28 1 0 0 0 0 | + | 6 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 5 30 1 0 0 0 0 | + | 5 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 24 32 1 0 0 0 0 | + | 24 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 32 33 | + | M SAL 3 2 32 33 |
| − | M SBL 3 1 35 | + | M SBL 3 1 35 |
| − | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
| − | M SVB 3 35 -2.0699 -0.4906 | + | M SVB 3 35 -2.0699 -0.4906 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 30 31 | + | M SAL 2 2 30 31 |
| − | M SBL 2 1 33 | + | M SBL 2 1 33 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 33 -0.29 1.5126 | + | M SVB 2 33 -0.29 1.5126 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 28 29 | + | M SAL 1 2 28 29 |
| − | M SBL 1 1 31 | + | M SBL 1 1 31 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 31 -1.4283 1.2679 | + | M SVB 1 31 -1.4283 1.2679 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL2FF9GS0003 | + | ID FL2FF9GS0003 |
| − | KNApSAcK_ID C00008449 | + | KNApSAcK_ID C00008449 |
| − | NAME Andrographidin A | + | NAME Andrographidin A |
| − | CAS_RN 11363-37-4 | + | CAS_RN 11363-37-4 |
| − | FORMULA C23H26O10 | + | FORMULA C23H26O10 |
| − | EXACTMASS 462.152597052 | + | EXACTMASS 462.152597052 |
| − | AVERAGEMASS 462.44654 | + | AVERAGEMASS 462.44654 |
| − | SMILES c(c(OC)3)c(O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)c(C2=O)c(c3OC)OC(C2)c(c1)cccc1 | + | SMILES c(c(OC)3)c(O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)c(C2=O)c(c3OC)OC(C2)c(c1)cccc1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
-1.0710 0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5502 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0293 0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0293 0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5502 0.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0710 0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4916 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0125 0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0125 0.6492 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.4916 0.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4916 -0.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5502 -0.8539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5922 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1209 0.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6496 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6496 1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1209 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5922 1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2649 -1.1262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9208 -1.5805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4253 -1.3878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9471 -1.3826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2946 -1.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8007 -1.2168 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.7073 -1.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2456 -2.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1413 -1.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4283 1.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9284 2.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2900 1.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1297 2.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0699 -0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0557 -0.3228 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
2 12 1 0 0 0 0
9 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 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 12 1 0 0 0 0
6 28 1 0 0 0 0
28 29 1 0 0 0 0
5 30 1 0 0 0 0
30 31 1 0 0 0 0
24 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 32 33
M SBL 3 1 35
M SMT 3 CH2OH
M SVB 3 35 -2.0699 -0.4906
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 30 31
M SBL 2 1 33
M SMT 2 OCH3
M SVB 2 33 -0.29 1.5126
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 28 29
M SBL 1 1 31
M SMT 1 OCH3
M SVB 1 31 -1.4283 1.2679
S SKP 8
ID FL2FF9GS0003
KNApSAcK_ID C00008449
NAME Andrographidin A
CAS_RN 11363-37-4
FORMULA C23H26O10
EXACTMASS 462.152597052
AVERAGEMASS 462.44654
SMILES c(c(OC)3)c(O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)c(C2=O)c(c3OC)OC(C2)c(c1)cccc1
M END
