Mol:FL1CALNI0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 33 0 0 0 0 0 0 0 0999 V2000 | + | 32 33 0 0 0 0 0 0 0 0999 V2000 |
| − | 1.9485 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9485 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9485 -0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9485 -0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5048 -0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5048 -0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0611 -0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0611 -0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0611 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0611 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5048 0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5048 0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8152 -0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8152 -0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3715 -0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3715 -0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2591 -0.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2591 -0.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3018 -0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3018 -0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2591 -1.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2591 -1.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3018 0.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3018 0.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8544 0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8544 0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4071 0.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4071 0.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4071 -0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4071 -0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8544 -0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8544 -0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8544 -1.4145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8544 -1.4145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9596 -0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9596 -0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5121 -0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5121 -0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5121 0.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5121 0.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6172 0.4729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6172 0.4729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5048 -1.4539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5048 -1.4539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0646 -0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0646 -0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6172 -0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6172 -0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0646 -1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0646 -1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0635 0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0635 0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0635 1.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0635 1.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6148 1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6148 1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5121 1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5121 1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9596 0.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9596 0.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2507 0.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2507 0.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9652 0.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9652 0.0872 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 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 7 9 1 0 0 0 0 | + | 7 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 9 11 2 0 0 0 0 | + | 9 11 2 0 0 0 0 |
| − | 2 8 1 0 0 0 0 | + | 2 8 1 0 0 0 0 |
| − | 10 12 2 0 0 0 0 | + | 10 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 10 1 0 0 0 0 | + | 16 10 1 0 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 15 18 1 0 0 0 0 | + | 15 18 1 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 20 19 1 0 0 0 0 | + | 20 19 1 0 0 0 0 |
| − | 5 21 1 0 0 0 0 | + | 5 21 1 0 0 0 0 |
| − | 3 22 1 0 0 0 0 | + | 3 22 1 0 0 0 0 |
| − | 19 23 1 0 0 0 0 | + | 19 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 23 25 2 0 0 0 0 | + | 23 25 2 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 26 27 2 0 0 0 0 | + | 26 27 2 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
| − | 14 30 1 0 0 0 0 | + | 14 30 1 0 0 0 0 |
| − | 12 31 1 0 0 0 0 | + | 12 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 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 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 32 | + | M SBL 1 1 32 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 32 -7.9724 2.5333 | + | M SBV 1 32 -7.9724 2.5333 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1CALNI0002 | + | ID FL1CALNI0002 |
| − | KNApSAcK_ID C00007148 | + | KNApSAcK_ID C00007148 |
| − | NAME Kuraridin | + | NAME Kuraridin |
| − | CAS_RN 34981-25-4 | + | CAS_RN 34981-25-4 |
| − | FORMULA C26H30O6 | + | FORMULA C26H30O6 |
| − | EXACTMASS 438.204238692 | + | EXACTMASS 438.204238692 |
| − | AVERAGEMASS 438.51279999999997 | + | AVERAGEMASS 438.51279999999997 |
| − | SMILES Oc(c1)c(C=CC(c(c2O)c(OC)cc(O)c(CC(C(C)=C)CC=C(C)C)2)=O)ccc(O)1 | + | SMILES Oc(c1)c(C=CC(c(c2O)c(OC)cc(O)c(CC(C(C)=C)CC=C(C)C)2)=O)ccc(O)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 33 0 0 0 0 0 0 0 0999 V2000
1.9485 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9485 -0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5048 -0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0611 -0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0611 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5048 0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8152 -0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3715 -0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2591 -0.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3018 -0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2591 -1.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3018 0.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8544 0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4071 0.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4071 -0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8544 -0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8544 -1.4145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9596 -0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5121 -0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5121 0.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6172 0.4729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5048 -1.4539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0646 -0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6172 -0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0646 -1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0635 0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0635 1.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6148 1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5121 1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9596 0.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2507 0.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9652 0.0872 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
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
2 8 1 0 0 0 0
10 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 10 1 0 0 0 0
16 17 1 0 0 0 0
15 18 1 0 0 0 0
18 19 1 0 0 0 0
20 19 1 0 0 0 0
5 21 1 0 0 0 0
3 22 1 0 0 0 0
19 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
20 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
14 30 1 0 0 0 0
12 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 32
M SMT 1 OCH3
M SBV 1 32 -7.9724 2.5333
S SKP 8
ID FL1CALNI0002
KNApSAcK_ID C00007148
NAME Kuraridin
CAS_RN 34981-25-4
FORMULA C26H30O6
EXACTMASS 438.204238692
AVERAGEMASS 438.51279999999997
SMILES Oc(c1)c(C=CC(c(c2O)c(OC)cc(O)c(CC(C(C)=C)CC=C(C)C)2)=O)ccc(O)1
M END
