Mol:FLIHFCNF0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 31 35 0 0 0 0 0 0 0 0999 V2000 | + | 31 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.5380 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5380 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5380 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5380 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9817 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9817 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4254 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4254 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4254 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4254 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9817 0.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9817 0.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1309 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1309 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6872 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6872 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6872 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6872 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1309 0.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1309 0.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2433 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2433 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2433 -1.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2433 -1.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8381 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8381 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4328 -1.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4328 -1.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4328 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4328 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8381 -0.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8381 -0.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2433 0.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2433 0.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1490 0.7482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1490 0.7482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5265 0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5265 0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1490 -0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1490 -0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1687 0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1687 0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4897 -0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4897 -0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4897 0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4897 0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1309 -1.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1309 -1.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0860 -1.3128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0860 -1.3128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4897 -0.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4897 -0.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0860 -0.2015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0860 -0.2015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7037 1.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7037 1.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2672 2.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2672 2.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4182 -0.5744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4182 -0.5744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7037 -0.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7037 -0.9869 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 |
| − | 8 11 1 0 0 0 0 | + | 8 11 1 0 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 |
| − | 9 17 2 0 0 0 0 | + | 9 17 2 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 2 0 0 0 0 | + | 19 20 2 0 0 0 0 |
| − | 20 2 1 0 0 0 0 | + | 20 2 1 0 0 0 0 |
| − | 19 21 1 0 0 0 0 | + | 19 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 21 23 2 0 0 0 0 | + | 21 23 2 0 0 0 0 |
| − | 7 24 1 0 0 0 0 | + | 7 24 1 0 0 0 0 |
| − | 14 25 1 0 0 0 0 | + | 14 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 15 1 0 0 0 0 | + | 27 15 1 0 0 0 0 |
| − | 6 28 1 0 0 0 0 | + | 6 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 3 30 1 0 0 0 0 | + | 3 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 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 30 31 | + | M SAL 2 2 30 31 |
| − | M SBL 2 1 34 | + | M SBL 2 1 34 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 34 -1.4182 -0.5744 | + | M SVB 2 34 -1.4182 -0.5744 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 28 29 | + | M SAL 1 2 28 29 |
| − | M SBL 1 1 32 | + | M SBL 1 1 32 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 32 -0.7037 1.4439 | + | M SVB 1 32 -0.7037 1.4439 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIHFCNF0001 | + | ID FLIHFCNF0001 |
| − | KNApSAcK_ID C00010044 | + | KNApSAcK_ID C00010044 |
| − | NAME Thonningine A | + | NAME Thonningine A |
| − | CAS_RN 86989-16-4 | + | CAS_RN 86989-16-4 |
| − | FORMULA C23H18O8 | + | FORMULA C23H18O8 |
| − | EXACTMASS 422.100167552 | + | EXACTMASS 422.100167552 |
| − | AVERAGEMASS 422.38422 | + | AVERAGEMASS 422.38422 |
| − | SMILES O(c(c21)c(C(O)=3)c(OC(=O)C3c(c5)ccc(c54)OCO4)c(c(oc(C(C)=C)c2)1)OC)C | + | SMILES O(c(c21)c(C(O)=3)c(OC(=O)C3c(c5)ccc(c54)OCO4)c(c(oc(C(C)=C)c2)1)OC)C |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
31 35 0 0 0 0 0 0 0 0999 V2000
-1.5380 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5380 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9817 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4254 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4254 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9817 0.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1309 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6872 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6872 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1309 0.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2433 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2433 -1.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8381 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4328 -1.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4328 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8381 -0.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2433 0.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1490 0.7482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5265 0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1490 -0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1687 0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4897 -0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4897 0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1309 -1.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0860 -1.3128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4897 -0.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0860 -0.2015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7037 1.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2672 2.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4182 -0.5744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7037 -0.9869 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
8 11 1 0 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
9 17 2 0 0 0 0
1 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 2 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
7 24 1 0 0 0 0
14 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 15 1 0 0 0 0
6 28 1 0 0 0 0
28 29 1 0 0 0 0
3 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 30 31
M SBL 2 1 34
M SMT 2 OCH3
M SVB 2 34 -1.4182 -0.5744
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 28 29
M SBL 1 1 32
M SMT 1 OCH3
M SVB 1 32 -0.7037 1.4439
S SKP 8
ID FLIHFCNF0001
KNApSAcK_ID C00010044
NAME Thonningine A
CAS_RN 86989-16-4
FORMULA C23H18O8
EXACTMASS 422.100167552
AVERAGEMASS 422.38422
SMILES O(c(c21)c(C(O)=3)c(OC(=O)C3c(c5)ccc(c54)OCO4)c(c(oc(C(C)=C)c2)1)OC)C
M END
