Mol:BMMCPYURS606
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
55 57 0 0 1 0 0 0 0 0999 V2000
4.9836 -3.1164 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
5.3903 -2.2028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8025 -1.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8080 -1.4983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4013 -2.4119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4067 -2.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5714 -3.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3848 -2.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7916 -1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2038 -0.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7861 -1.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6215 0.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0282 1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4404 2.0513 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
4.8472 2.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2594 3.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6661 4.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0783 5.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4851 6.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8973 7.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3040 8.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7162 8.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1230 9.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5352 10.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9419 11.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6269 0.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2093 -0.4803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4459 1.9468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2202 -0.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 -3.2209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -3.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8183 -8.5777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9522 -9.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9522 -10.0777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8183 -10.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6843 -10.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6843 -9.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0862 -8.5777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8183 -11.5777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8183 -7.5777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6273 -6.9899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3183 -6.0388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3183 -6.0388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7305 -5.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6273 -6.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9061 -5.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0093 -6.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7360 -5.3344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1482 -4.5253 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
7.3392 -5.1131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9572 -3.9376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5604 -3.7163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5659 -3.8208 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.6704 -4.8154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4613 -2.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
16 15 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
12 26 2 0 0 0 0
12 27 1 0 0 0 0
13 12 1 0 0 0 0
14 28 1 4 0 0 0
5 30 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 30 1 0 0 0 0
5 6 1 0 0 0 0
1 7 1 4 0 0 0
3 27 1 6 0 0 0
4 29 1 1 0 0 0
2 8 1 1 0 0 0
6 31 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
8 9 1 0 0 0 0
43 47 1 6 0 0 0
43 42 1 0 0 0 0
40 47 1 6 0 0 0
42 41 1 0 0 0 0
40 41 1 0 0 0 0
40 32 1 0 0 0 0
41 45 1 1 0 0 0
42 46 1 1 0 0 0
34 35 1 0 0 0 0
34 33 1 0 0 0 0
33 32 1 0 0 0 0
32 37 1 0 0 0 0
37 36 2 0 0 0 0
36 35 1 0 0 0 0
35 39 2 0 0 0 0
33 38 2 0 0 0 0
43 44 1 0 0 0 0
44 48 1 0 0 0 0
48 49 1 0 0 0 0
49 52 1 0 0 0 0
53 52 1 0 0 0 0
49 51 1 0 0 0 0
49 50 2 0 0 0 0
53 7 1 0 0 0 0
53 54 1 0 0 0 0
53 55 2 0 0 0 0
S SKP 7
ID BMMCPYURS606
NAME UDP-3-O-(3-hydroxy-tetradecanoyl)-N-acetyl-glucosamine
FORMULA C31H53N3O19P2
EXACTMASS 833.2748
AVERAGEMASS 833.7088
SMILES C(CCCCCCCCCC)C(CC(O[C@H]([C@@H](NC(C)=O)1)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]([C@H]3O)O[C@H]([C@@H]3O)N(C2=O)C=CC(=O)N2)=O)O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04738
M END
</pre>
