Mol:FL2F1AGS0002
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 |
| − | -0.7430 0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7430 0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7430 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7430 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1867 -0.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1867 -0.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3696 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3696 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3696 0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3696 0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1867 0.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1867 0.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9259 -0.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9259 -0.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4822 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4822 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4822 0.1021 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.4822 0.1021 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.9259 0.4233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9259 0.4233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0383 0.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0383 0.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6052 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6052 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1722 0.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1722 0.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1722 1.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1722 1.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6052 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6052 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0383 1.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0383 1.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9259 -1.4052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9259 -1.4052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2993 0.4233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2993 0.4233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7390 1.4051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7390 1.4051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3543 0.3093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.3543 0.3093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.0102 -0.1450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.0102 -0.1450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.5147 0.0477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.5147 0.0477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.0365 0.0529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.0365 0.0529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.3840 0.4004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3840 0.4004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8901 0.2187 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.8901 0.2187 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.7967 0.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7967 0.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3350 -0.5725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3350 -0.5725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2307 -0.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2307 -0.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0691 0.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0691 0.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0368 1.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0368 1.1203 0.0000 O 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 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 |
| − | 9 11 1 0 0 0 0 | + | 9 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 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 18 1 1 0 0 0 0 | + | 18 1 1 0 0 0 0 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 18 1 0 0 0 0 | + | 23 18 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 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 29 30 | + | M SAL 1 2 29 30 |
| − | M SBL 1 1 32 | + | M SBL 1 1 32 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 32 -3.0691 0.8683 | + | M SVB 1 32 -3.0691 0.8683 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL2F1AGS0002 | + | ID FL2F1AGS0002 |
| − | KNApSAcK_ID C00008194 | + | KNApSAcK_ID C00008194 |
| − | NAME Neoliquiritin | + | NAME Neoliquiritin |
| − | CAS_RN 5088-75-5 | + | CAS_RN 5088-75-5 |
| − | FORMULA C21H22O9 | + | FORMULA C21H22O9 |
| − | EXACTMASS 418.126382302 | + | EXACTMASS 418.126382302 |
| − | AVERAGEMASS 418.39398 | + | AVERAGEMASS 418.39398 |
| − | SMILES Oc(c1)ccc(C(C4)Oc(c3C(=O)4)cc(cc3)O[C@H](O2)[C@@H](O)[C@@H](O)[C@@H](O)C2CO)c1 | + | SMILES Oc(c1)ccc(C(C4)Oc(c3C(=O)4)cc(cc3)O[C@H](O2)[C@@H](O)[C@@H](O)[C@@H](O)C2CO)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
-0.7430 0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7430 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1867 -0.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3696 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3696 0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1867 0.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9259 -0.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4822 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4822 0.1021 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.9259 0.4233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0383 0.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6052 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1722 0.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1722 1.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6052 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0383 1.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9259 -1.4052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 0.4233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7390 1.4051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3543 0.3093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0102 -0.1450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5147 0.0477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0365 0.0529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3840 0.4004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8901 0.2187 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.7967 0.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3350 -0.5725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2307 -0.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0691 0.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0368 1.1203 0.0000 O 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 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
9 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
7 17 2 0 0 0 0
18 1 1 0 0 0 0
14 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 18 1 0 0 0 0
25 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 CH2OH
M SVB 1 32 -3.0691 0.8683
S SKP 8
ID FL2F1AGS0002
KNApSAcK_ID C00008194
NAME Neoliquiritin
CAS_RN 5088-75-5
FORMULA C21H22O9
EXACTMASS 418.126382302
AVERAGEMASS 418.39398
SMILES Oc(c1)ccc(C(C4)Oc(c3C(=O)4)cc(cc3)O[C@H](O2)[C@@H](O)[C@@H](O)[C@@H](O)C2CO)c1
M END
