Mol:FLICWXNP0002
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 |
| − | -1.4439 0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4439 0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4439 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4439 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8876 -0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8876 -0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3313 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3313 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3313 0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3313 0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8876 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8876 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2250 -0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2250 -0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7813 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7813 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7813 0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7813 0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2250 0.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2250 0.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0000 0.9672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0000 0.9672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3374 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3374 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3374 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3374 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9322 -1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9322 -1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5270 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5270 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5270 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5270 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9322 0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9322 0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7432 -1.3471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7432 -1.3471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1218 -1.3474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1218 -1.3474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5565 0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5565 0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5565 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5565 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0002 -0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0002 -0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5565 1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5565 1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1218 0.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1218 0.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3240 -0.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3240 -0.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6095 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6095 -0.8904 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 2 0 0 0 0 | + | 7 8 2 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 |
| − | 1 11 1 0 0 0 0 | + | 1 11 1 0 0 0 0 |
| − | 8 12 1 0 0 0 0 | + | 8 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 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 13 18 1 0 0 0 0 | + | 13 18 1 0 0 0 0 |
| − | 19 15 1 0 0 0 0 | + | 19 15 1 0 0 0 0 |
| − | 11 20 1 0 0 0 0 | + | 11 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
| − | 22 2 1 0 0 0 0 | + | 22 2 1 0 0 0 0 |
| − | 20 23 1 0 0 0 0 | + | 20 23 1 0 0 0 0 |
| − | 20 24 1 0 0 0 0 | + | 20 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 -5.7949 2.8988 | + | M SBV 1 28 -5.7949 2.8988 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLICWXNP0002 | + | ID FLICWXNP0002 |
| − | KNApSAcK_ID C00009756 | + | KNApSAcK_ID C00009756 |
| − | NAME Neorauflavene | + | NAME Neorauflavene |
| − | CAS_RN 53734-75-1 | + | CAS_RN 53734-75-1 |
| − | FORMULA C21H20O5 | + | FORMULA C21H20O5 |
| − | EXACTMASS 352.13107375 | + | EXACTMASS 352.13107375 |
| − | AVERAGEMASS 352.3805 | + | AVERAGEMASS 352.3805 |
| − | 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
-1.4439 0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4439 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8876 -0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3313 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3313 0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8876 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 -0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7813 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7813 0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 0.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0000 0.9672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3374 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3374 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9322 -1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5270 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5270 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9322 0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7432 -1.3471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1218 -1.3474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5565 0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5565 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0002 -0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5565 1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1218 0.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3240 -0.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6095 -0.8904 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 2 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
1 11 1 0 0 0 0
8 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 17 2 0 0 0 0
17 12 1 0 0 0 0
13 18 1 0 0 0 0
19 15 1 0 0 0 0
11 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 2 1 0 0 0 0
20 23 1 0 0 0 0
20 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 -5.7949 2.8988
S SKP 8
ID FLICWXNP0002
KNApSAcK_ID C00009756
NAME Neorauflavene
CAS_RN 53734-75-1
FORMULA C21H20O5
EXACTMASS 352.13107375
AVERAGEMASS 352.3805
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
