Mol:BMMCBZ1Sa017
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
56 59 0 0 1 0 0 0 0 0999 V2000
3.9563 -3.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 -2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3090 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 -4.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -4.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9344 -3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2435 -4.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2916 -2.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.4255 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4255 -1.3049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.2916 -0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1576 -1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1576 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9007 -0.6358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.4940 0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4995 0.1733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.0236 -2.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.8303 0.9164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.0382 1.8946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.1722 2.3946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.4291 1.7254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.4509 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9518 2.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0677 3.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8358 0.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7818 1.1902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8767 3.9769 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.4645 3.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2889 4.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6857 4.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8037 1.3981 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.5957 0.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0116 2.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8255 1.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1564 0.8629 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.8995 0.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4132 1.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4872 0.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5091 0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8400 -0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5831 -1.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0968 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1708 -1.1587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1927 -0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5236 -1.6939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5454 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8763 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8981 -2.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2290 -2.7644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2509 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6036 -3.0917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.4799 -2.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8837 0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5891 -1.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 14 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
13 14 1 0 0 0 0
13 12 2 0 0 0 0
17 16 1 0 0 0 0
16 15 2 0 0 0 0
15 13 1 0 0 0 0
12 17 1 0 0 0 0
14 18 1 0 0 0 0
22 26 1 1 0 0 0
21 22 1 0 0 0 0
19 26 1 6 0 0 0
21 20 1 0 0 0 0
19 20 1 0 0 0 0
22 23 1 0 0 0 0
23 27 1 0 0 0 0
19 17 1 0 0 0 0
27 32 1 0 0 0 0
32 34 1 0 0 0 0
32 33 2 0 0 0 0
32 35 1 0 0 0 0
39 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
39 40 1 0 0 0 0
36 35 1 0 0 0 0
40 41 1 0 0 0 0
41 44 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
44 45 1 0 0 0 0
44 54 1 6 0 0 0
45 55 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 56 2 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
20 24 1 6 0 0 0
21 25 1 1 0 0 0
31 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
25 28 1 0 0 0 0
6 5 2 0 0 0 0
6 1 1 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
7 8 2 0 0 0 0
1 7 1 0 0 0 0
7 53 1 0 0 0 0
S SKP 7
ID BMMCBZ1Sa017
NAME Benzoyl-CoA
FORMULA C28H40N7O17P3S
EXACTMASS 871.1414
AVERAGEMASS 871.6414
SMILES C(C([C@@H](C(=O)NCCC(NCCSC(c(c4)cccc4)=O)=O)O)(C)C)OP(OP(OC[C@@H]([C@@H](OP(O)(O)=O)1)O[C@@H](n(c23)cnc2c(ncn3)N)[C@H]1O)(O)=O)(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00512
M END
