Mol:BMMCVA--0005
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
22 22 0 0 0 0 0 0 0 0999 V2000
3.7321 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2321 4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7321 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 -3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 -4.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
1 17 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 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
9 19 1 0 0 0 0
13 20 1 0 0 0 0
15 21 1 0 0 0 0
15 22 2 0 0 0 0
14 15 1 0 0 0 0
1 16 1 0 0 0 0
S SKP 7
ID BMMCVA--0005
NAME Retinoic acid
FORMULA C20H28O2
EXACTMASS 300.2089
AVERAGEMASS 300.4351
SMILES CC(C=CC=C(C)C=CC(C1(C)C)=C(C)CCC1)=CC(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00777
M END
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