Mol:FLICALNP0001
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 29 0 0 0 0 0 0 0 0999 V2000 | + | 26 29 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.4424 0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4424 0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4424 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4424 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8861 -0.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8861 -0.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3298 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3298 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3298 0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3298 0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8861 0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8861 0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2265 -0.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2265 -0.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7828 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7828 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7828 0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7828 0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2265 0.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2265 0.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3389 -0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3389 -0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3389 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3389 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9337 -1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9337 -1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5285 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5285 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5285 -0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5285 -0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9337 0.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9337 0.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1233 -1.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1233 -1.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9985 0.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9985 0.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5550 0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5550 0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5550 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5550 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9987 -0.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9987 -0.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1233 0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1233 0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5550 1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5550 1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7447 -1.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7447 -1.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3225 -0.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3225 -0.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6081 -0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6081 -0.8801 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 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 |
| − | 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 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 14 17 1 0 0 0 0 | + | 14 17 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 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 |
| − | 20 21 2 0 0 0 0 | + | 20 21 2 0 0 0 0 |
| − | 21 2 1 0 0 0 0 | + | 21 2 1 0 0 0 0 |
| − | 19 22 1 0 0 0 0 | + | 19 22 1 0 0 0 0 |
| − | 19 23 1 0 0 0 0 | + | 19 23 1 0 0 0 0 |
| − | 12 24 1 0 0 0 0 | + | 12 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 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 25 26 | + | M SAL 1 2 25 26 |
| − | M SBL 1 1 28 | + | M SBL 1 1 28 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 28 -5.8141 4.1672 | + | M SBV 1 28 -5.8141 4.1672 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLICALNP0001 | + | ID FLICALNP0001 |
| − | KNApSAcK_ID C00009731 | + | KNApSAcK_ID C00009731 |
| − | NAME Neorauflavane | + | NAME Neorauflavane |
| − | CAS_RN 53734-74-0 | + | CAS_RN 53734-74-0 |
| − | FORMULA C21H22O5 | + | FORMULA C21H22O5 |
| − | EXACTMASS 354.146723814 | + | EXACTMASS 354.146723814 |
| − | AVERAGEMASS 354.39638 | + | AVERAGEMASS 354.39638 |
| − | SMILES c(c1)(C(C4)Cc(c(O4)2)c(c(C=3)c(OC(C3)(C)C)c2)OC)c(O)cc(O)c1 | + | SMILES c(c1)(C(C4)Cc(c(O4)2)c(c(C=3)c(OC(C3)(C)C)c2)OC)c(O)cc(O)c1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
26 29 0 0 0 0 0 0 0 0999 V2000
-1.4424 0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4424 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8861 -0.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3298 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3298 0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8861 0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2265 -0.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7828 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7828 0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2265 0.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3389 -0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3389 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9337 -1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5285 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5285 -0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9337 0.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1233 -1.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9985 0.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5550 0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5550 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9987 -0.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1233 0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5550 1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7447 -1.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3225 -0.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6081 -0.8801 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 1 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
1 2 1 0 0 0 0
14 17 1 0 0 0 0
1 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 2 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
12 24 1 0 0 0 0
3 25 1 0 0 0 0
25 26 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 25 26
M SBL 1 1 28
M SMT 1 OCH3
M SBV 1 28 -5.8141 4.1672
S SKP 8
ID FLICALNP0001
KNApSAcK_ID C00009731
NAME Neorauflavane
CAS_RN 53734-74-0
FORMULA C21H22O5
EXACTMASS 354.146723814
AVERAGEMASS 354.39638
SMILES c(c1)(C(C4)Cc(c(O4)2)c(c(C=3)c(OC(C3)(C)C)c2)OC)c(O)cc(O)c1
M END
