Mol:BMSUPnN0CC01
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
29 30 0 0 1 0 0 0 0 0999 V2000
4.5981 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5981 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4641 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1962 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4641 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4641 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 22 1 6 0 0 0
5 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 1 1 0 0 0 0
1 22 1 0 0 0 0
5 6 1 0 0 0 0
3 20 1 6 0 0 0
4 21 1 1 0 0 0
2 13 1 1 0 0 0
6 23 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 19 2 0 0 0 0
1 27 1 6 0 0 0
10 27 1 6 0 0 0
10 9 1 0 0 0 0
9 8 1 0 0 0 0
8 7 1 0 0 0 0
7 28 1 0 0 0 0
11 28 1 1 0 0 0
11 10 1 0 0 0 0
11 12 1 0 0 0 0
12 29 1 0 0 0 0
9 26 1 1 0 0 0
8 16 1 6 0 0 0
16 17 1 0 0 0 0
17 25 2 0 0 0 0
17 18 1 0 0 0 0
7 24 1 1 0 0 0
S SKP 7
ID BMSUPnN0CC01
NAME Chitin
FORMULA C16H28N2O11
EXACTMASS 424.1693
AVERAGEMASS 424.4004
SMILES OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)[C@@H]1O[C@H]([C@@H](CO)2)[C@H](O)[C@@H](NC(C)=O)[C@H](O)O2
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00461
M END
