Mol:FL1CALNI0003
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 34 0 0 0 0 0 0 0 0999 V2000 | + | 33 34 0 0 0 0 0 0 0 0999 V2000 |
| − | 1.9485 0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9485 0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9485 -0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9485 -0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5048 -0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5048 -0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0611 -0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0611 -0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0611 0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0611 0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5048 0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5048 0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8152 -0.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8152 -0.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3715 -0.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3715 -0.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2591 -0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2591 -0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3018 -0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3018 -0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2591 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2591 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3018 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3018 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8544 0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8544 0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4071 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4071 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4071 -0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4071 -0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8544 -0.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8544 -0.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8544 -1.5577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8544 -1.5577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9596 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9596 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5121 -0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5121 -0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5121 0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5121 0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6172 0.3297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6172 0.3297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5048 -1.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5048 -1.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0646 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0646 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6172 -0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6172 -0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0646 -1.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0646 -1.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0635 0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0635 0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0635 0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0635 0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6148 1.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6148 1.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5121 1.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5121 1.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9596 0.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9596 0.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0635 1.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0635 1.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2507 0.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2507 0.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9652 -0.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9652 -0.0560 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 1 0 0 0 0 | + | 26 27 1 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 |
| − | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
| − | 12 32 1 0 0 0 0 | + | 12 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 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 32 33 | + | M SAL 1 2 32 33 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 33 -7.9724 2.3901 | + | M SBV 1 33 -7.9724 2.3901 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1CALNI0003 | + | ID FL1CALNI0003 |
| − | KNApSAcK_ID C00007149 | + | KNApSAcK_ID C00007149 |
| − | NAME Kuraridinol | + | NAME Kuraridinol |
| − | CAS_RN 52482-98-1 | + | CAS_RN 52482-98-1 |
| − | FORMULA C26H32O7 | + | FORMULA C26H32O7 |
| − | EXACTMASS 456.214803378 | + | EXACTMASS 456.214803378 |
| − | AVERAGEMASS 456.52807999999993 | + | AVERAGEMASS 456.52807999999993 |
| − | SMILES Oc(c1)c(C=CC(=O)c(c(OC)2)c(O)c(CC(CCC(C)(C)O)C(C)=C)c(O)c2)ccc(O)1 | + | SMILES Oc(c1)c(C=CC(=O)c(c(OC)2)c(O)c(CC(CCC(C)(C)O)C(C)=C)c(O)c2)ccc(O)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
33 34 0 0 0 0 0 0 0 0999 V2000
1.9485 0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9485 -0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5048 -0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0611 -0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0611 0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5048 0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8152 -0.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3715 -0.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2591 -0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3018 -0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2591 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3018 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8544 0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4071 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4071 -0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8544 -0.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8544 -1.5577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9596 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5121 -0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5121 0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6172 0.3297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5048 -1.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0646 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6172 -0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0646 -1.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0635 0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0635 0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6148 1.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5121 1.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9596 0.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0635 1.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2507 0.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9652 -0.0560 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 1 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
27 31 1 0 0 0 0
12 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 33
M SMT 1 OCH3
M SBV 1 33 -7.9724 2.3901
S SKP 8
ID FL1CALNI0003
KNApSAcK_ID C00007149
NAME Kuraridinol
CAS_RN 52482-98-1
FORMULA C26H32O7
EXACTMASS 456.214803378
AVERAGEMASS 456.52807999999993
SMILES Oc(c1)c(C=CC(=O)c(c(OC)2)c(O)c(CC(CCC(C)(C)O)C(C)=C)c(O)c2)ccc(O)1
M END
