Mol:FL6FA9NI0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 26 28 0 0 0 0 0 0 0 0999 V2000 | + | 26 28 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.6797 -0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6797 -0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6797 -1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6797 -1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1234 -1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1234 -1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5671 -1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5671 -1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5671 -0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5671 -0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1234 -0.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1234 -0.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0108 -1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0108 -1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5455 -1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5455 -1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5455 -0.5828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.5455 -0.5828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.0108 -0.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0108 -0.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1016 -0.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1016 -0.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6686 -0.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6686 -0.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2356 -0.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2356 -0.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2356 0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2356 0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6686 0.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6686 0.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1016 0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1016 0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1234 0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1234 0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6795 0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6795 0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6795 1.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6795 1.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2356 1.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2356 1.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1234 1.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1234 1.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6795 2.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6795 2.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0369 0.0360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0369 0.0360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5368 0.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5368 0.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5598 -1.7069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5598 -1.7069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8453 -2.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8453 -2.1194 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 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 |
| − | 9 11 1 6 0 0 0 | + | 9 11 1 6 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 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 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 6 17 1 0 0 0 0 | + | 6 17 1 0 0 0 0 |
| − | 17 18 1 0 0 0 0 | + | 17 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 |
| − | 19 21 1 0 0 0 0 | + | 19 21 1 0 0 0 0 |
| − | 19 22 1 0 0 0 0 | + | 19 22 1 0 0 0 0 |
| − | 1 23 1 0 0 0 0 | + | 1 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 3 25 1 0 0 0 0 | + | 3 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 25 26 | + | M SAL 2 2 25 26 |
| − | M SBL 2 1 27 | + | M SBL 2 1 27 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 27 -1.5598 -1.7069 | + | M SVB 2 27 -1.5598 -1.7069 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 23 24 | + | M SAL 1 2 23 24 |
| − | M SBL 1 1 25 | + | M SBL 1 1 25 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 25 -2.0369 0.036 | + | M SVB 1 25 -2.0369 0.036 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL6FA9NI0002 | + | ID FL6FA9NI0002 |
| − | KNApSAcK_ID C00008786 | + | KNApSAcK_ID C00008786 |
| − | NAME Nitenin | + | NAME Nitenin |
| − | CAS_RN 92590-02-8 | + | CAS_RN 92590-02-8 |
| − | FORMULA C22H28O4 | + | FORMULA C22H28O4 |
| − | EXACTMASS 356.19875938399997 | + | EXACTMASS 356.19875938399997 |
| − | AVERAGEMASS 356.45532000000003 | + | AVERAGEMASS 356.45532000000003 |
| − | SMILES O([C@@H]2c(c3)cccc3)c(c(CCC(C)(C)O)1)c(CC2)c(OC)cc(OC)1 | + | SMILES O([C@@H]2c(c3)cccc3)c(c(CCC(C)(C)O)1)c(CC2)c(OC)cc(OC)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
26 28 0 0 0 0 0 0 0 0999 V2000
-1.6797 -0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6797 -1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1234 -1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5671 -1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5671 -0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1234 -0.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0108 -1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5455 -1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5455 -0.5828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0108 -0.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1016 -0.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6686 -0.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2356 -0.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2356 0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6686 0.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1016 0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1234 0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6795 0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6795 1.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2356 1.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1234 1.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6795 2.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0369 0.0360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5368 0.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5598 -1.7069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8453 -2.1194 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 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
9 11 1 6 0 0 0
11 12 2 0 0 0 0
12 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 11 1 0 0 0 0
6 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
1 23 1 0 0 0 0
23 24 1 0 0 0 0
3 25 1 0 0 0 0
25 26 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 25 26
M SBL 2 1 27
M SMT 2 OCH3
M SVB 2 27 -1.5598 -1.7069
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 23 24
M SBL 1 1 25
M SMT 1 OCH3
M SVB 1 25 -2.0369 0.036
S SKP 8
ID FL6FA9NI0002
KNApSAcK_ID C00008786
NAME Nitenin
CAS_RN 92590-02-8
FORMULA C22H28O4
EXACTMASS 356.19875938399997
AVERAGEMASS 356.45532000000003
SMILES O([C@@H]2c(c3)cccc3)c(c(CCC(C)(C)O)1)c(CC2)c(OC)cc(OC)1
M END
