Mol:FL2FACNI0023
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 33 0 0 0 0 0 0 0 0999 V2000 | |
| − | + | ||
-5.0067 -1.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | -5.0067 -1.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | ||
-4.3030 -1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | -4.3030 -1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| Line 68: | Line 67: | ||
14 21 1 0 | 14 21 1 0 | ||
16 31 1 0 | 16 31 1 0 | ||
| − | S SKP | + | S SKP 8 |
ID FL2FACNI0023 | ID FL2FACNI0023 | ||
| − | FORMULA | + | KNApSAcK_ID C00035119 |
| + | NAME Isonymphaeol B | ||
| + | CAS_RN 682340-87-0 | ||
| + | FORMULA C25H28O6 | ||
EXACTMASS | EXACTMASS | ||
AVERAGEMASS | AVERAGEMASS | ||
SMILES | SMILES | ||
| + | EXACTMASS 424.188588628 | ||
| + | AVERAGEMASS 424.48622 | ||
| + | SMILES CC(C)=CCCC(C)=CCc(c1)c(O)c(O)cc1C(C2)Oc(c3)c(c(O)cc(O)3)C(=O)2 | ||
M END | M END | ||
Latest revision as of 17:48, 28 July 2009
Copyright: ARM project http://www.metabolome.jp/
31 33 0 0 0 0 0 0 0 0999 V2000
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-4.3030 0.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0067 -0.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1910 -0.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8950 0.2113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8936 -2.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7100 0.2109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6972 -0.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4166 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1342 -0.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8504 0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1342 -1.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5666 -0.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2811 0.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9955 -0.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7100 0.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9955 -1.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7673 2.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
3 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 4 1 0
9 11 1 0
7 12 2 0
11 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 11 1 0
2 18 1 0
15 19 1 0
6 20 1 0
21 22 1 0
22 23 2 0
23 24 1 0
23 25 1 0
24 26 1 0
26 27 1 0
27 28 2 0
28 29 1 0
28 30 1 0
14 21 1 0
16 31 1 0
S SKP 8
ID FL2FACNI0023
KNApSAcK_ID C00035119
NAME Isonymphaeol B
CAS_RN 682340-87-0
FORMULA C25H28O6
EXACTMASS
AVERAGEMASS
SMILES
EXACTMASS 424.188588628
AVERAGEMASS 424.48622
SMILES CC(C)=CCCC(C)=CCc(c1)c(O)c(O)cc1C(C2)Oc(c3)c(c(O)cc(O)3)C(=O)2
M END
