Mol:FLIFWYNS0003
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 29 32 0 0 0 0 0 0 0 0999 V2000 | + | 29 32 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.2825 0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2825 0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2825 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2825 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7262 -0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7262 -0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1699 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1699 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1699 0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1699 0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7262 0.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7262 0.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6136 -0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6136 -0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0573 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0573 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0573 0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0573 0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6136 0.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6136 0.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4988 -0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4988 -0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4988 -1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4988 -1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0936 -1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0936 -1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6883 -1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6883 -1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6883 -0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6883 -0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0936 -0.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0936 -0.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6136 -1.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6136 -1.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1206 0.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1206 0.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4990 0.8527 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.4990 0.8527 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -1.7262 -1.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7262 -1.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6883 -1.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6883 -1.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6883 -1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6883 -1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6762 -1.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6762 -1.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3907 -2.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3907 -2.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2898 1.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2898 1.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5753 2.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5753 2.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1391 1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1391 1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6398 1.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6398 1.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1398 2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1398 2.0163 0.0000 C 0 0 0 0 0 0 0 0 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 |
| − | 8 11 1 0 0 0 0 | + | 8 11 1 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 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 11 2 0 0 0 0 | + | 16 11 2 0 0 0 0 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 16 18 1 0 0 0 0 | + | 16 18 1 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 19 9 1 0 0 0 0 | + | 19 9 1 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 14 21 1 0 0 0 0 | + | 14 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 13 23 1 0 0 0 0 | + | 13 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 19 25 1 0 0 0 0 | + | 19 25 1 0 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 |
| − | 1 28 1 0 0 0 0 | + | 1 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 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 28 29 | + | M SAL 3 2 28 29 |
| − | M SBL 3 1 31 | + | M SBL 3 1 31 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 31 -2.6398 1.1503 | + | M SVB 3 31 -2.6398 1.1503 |
| − | 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 0.6762 -1.6336 | + | M SVB 2 26 0.6762 -1.6336 |
| − | 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 1.9253 -1.3249 | + | M SVB 1 24 1.9253 -1.3249 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIFWYNS0003 | + | ID FLIFWYNS0003 |
| − | KNApSAcK_ID C00009597 | + | KNApSAcK_ID C00009597 |
| − | NAME Stemonacetal | + | NAME Stemonacetal |
| − | CAS_RN 54357-81-2 | + | CAS_RN 54357-81-2 |
| − | FORMULA C21H20O8 | + | FORMULA C21H20O8 |
| − | EXACTMASS 400.11581761599996 | + | EXACTMASS 400.11581761599996 |
| − | AVERAGEMASS 400.3787 | + | AVERAGEMASS 400.3787 |
| − | SMILES c(c41)(C(C(c23)=C(O4)C(Oc2cc(OC)c(OC)c3)OCC)=O)c(cc(OC)c1)O | + | SMILES c(c41)(C(C(c23)=C(O4)C(Oc2cc(OC)c(OC)c3)OCC)=O)c(cc(OC)c1)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
29 32 0 0 0 0 0 0 0 0999 V2000
-2.2825 0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2825 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7262 -0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1699 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1699 0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7262 0.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6136 -0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0573 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0573 0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6136 0.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4988 -0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4988 -1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0936 -1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6883 -1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6883 -0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0936 -0.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6136 -1.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1206 0.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4990 0.8527 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.7262 -1.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6883 -1.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6883 -1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6762 -1.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3907 -2.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2898 1.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5753 2.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1391 1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6398 1.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1398 2.0163 0.0000 C 0 0 0 0 0 0 0 0 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
8 11 1 0 0 0 0
11 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 11 2 0 0 0 0
7 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 9 1 0 0 0 0
1 2 1 0 0 0 0
3 20 1 0 0 0 0
14 21 1 0 0 0 0
21 22 1 0 0 0 0
13 23 1 0 0 0 0
23 24 1 0 0 0 0
19 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
1 28 1 0 0 0 0
28 29 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 28 29
M SBL 3 1 31
M SMT 3 OCH3
M SVB 3 31 -2.6398 1.1503
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 0.6762 -1.6336
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 1.9253 -1.3249
S SKP 8
ID FLIFWYNS0003
KNApSAcK_ID C00009597
NAME Stemonacetal
CAS_RN 54357-81-2
FORMULA C21H20O8
EXACTMASS 400.11581761599996
AVERAGEMASS 400.3787
SMILES c(c41)(C(C(c23)=C(O4)C(Oc2cc(OC)c(OC)c3)OCC)=O)c(cc(OC)c1)O
M END
