Mol:FLIHFANF0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 30 33 0 0 0 0 0 0 0 0999 V2000 | + | 30 33 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.5195 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5195 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5195 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5195 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9632 -0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9632 -0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4069 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4069 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4069 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4069 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9632 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9632 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1494 -0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1494 -0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7057 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7057 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7057 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7057 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1494 1.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1494 1.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2618 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2618 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2618 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2618 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8566 -1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8566 -1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4514 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4514 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4514 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4514 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8566 0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8566 0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2618 1.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2618 1.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1304 0.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1304 0.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5080 0.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5080 0.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1304 -0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1304 -0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1501 0.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1501 0.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4712 -0.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4712 -0.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4712 0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4712 0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1494 -0.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1494 -0.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7567 -1.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7567 -1.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4712 -1.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4712 -1.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6852 1.5816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6852 1.5816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2487 2.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2487 2.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3996 -0.4367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3996 -0.4367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6852 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6852 -0.8492 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 |
| − | 6 27 1 0 0 0 0 | + | 6 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 3 29 1 0 0 0 0 | + | 3 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 29 30 | + | M SAL 3 2 29 30 |
| − | M SBL 3 1 32 | + | M SBL 3 1 32 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 32 -1.3996 -0.4367 | + | M SVB 3 32 -1.3996 -0.4367 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 27 28 | + | M SAL 2 2 27 28 |
| − | M SBL 2 1 30 | + | M SBL 2 1 30 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 30 -0.6852 1.5816 | + | M SVB 2 30 -0.6852 1.5816 |
| − | 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 SVB 1 28 2.7567 -1.1691 | + | M SVB 1 28 2.7567 -1.1691 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIHFANF0001 | + | ID FLIHFANF0001 |
| − | KNApSAcK_ID C00010045 | + | KNApSAcK_ID C00010045 |
| − | NAME Thonningine B | + | NAME Thonningine B |
| − | CAS_RN 86989-17-5 | + | CAS_RN 86989-17-5 |
| − | FORMULA C23H20O7 | + | FORMULA C23H20O7 |
| − | EXACTMASS 408.120902994 | + | EXACTMASS 408.120902994 |
| − | AVERAGEMASS 408.40070000000003 | + | AVERAGEMASS 408.40070000000003 |
| − | SMILES O(C)c(c1)ccc(C(=C(O)4)C(Oc(c43)c(c(o2)c(c(OC)3)cc(C(C)=C)2)OC)=O)c1 | + | SMILES O(C)c(c1)ccc(C(=C(O)4)C(Oc(c43)c(c(o2)c(c(OC)3)cc(C(C)=C)2)OC)=O)c1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
30 33 0 0 0 0 0 0 0 0999 V2000
-1.5195 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5195 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9632 -0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4069 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4069 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9632 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1494 -0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7057 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7057 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1494 1.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2618 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2618 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8566 -1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4514 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4514 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8566 0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2618 1.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1304 0.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5080 0.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1304 -0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1501 0.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4712 -0.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4712 0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1494 -0.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7567 -1.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4712 -1.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6852 1.5816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2487 2.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3996 -0.4367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6852 -0.8492 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
6 27 1 0 0 0 0
27 28 1 0 0 0 0
3 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 29 30
M SBL 3 1 32
M SMT 3 OCH3
M SVB 3 32 -1.3996 -0.4367
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 27 28
M SBL 2 1 30
M SMT 2 OCH3
M SVB 2 30 -0.6852 1.5816
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 SVB 1 28 2.7567 -1.1691
S SKP 8
ID FLIHFANF0001
KNApSAcK_ID C00010045
NAME Thonningine B
CAS_RN 86989-17-5
FORMULA C23H20O7
EXACTMASS 408.120902994
AVERAGEMASS 408.40070000000003
SMILES O(C)c(c1)ccc(C(=C(O)4)C(Oc(c43)c(c(o2)c(c(OC)3)cc(C(C)=C)2)OC)=O)c1
M END
