Mol:BMMCBZ2Pa022
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
57 60 0 0 1 0 0 0 0 0999 V2000
4.9344 -3.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2653 -2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 -4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -4.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6254 -4.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9126 -3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2216 -4.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.2506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2697 -2.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.4037 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4037 -1.3049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.2697 -0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1357 -1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1357 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8789 -0.6358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.4721 0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4776 0.1733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.0018 -2.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.8085 0.9164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.0164 1.8946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.1504 2.3946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.4072 1.7254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.4291 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9299 2.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0458 3.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8140 0.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7599 1.1902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8549 3.9769 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.4426 3.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2671 4.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6639 4.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7818 1.3981 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.5739 0.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9897 2.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8037 1.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1345 0.8629 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.8777 0.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3914 1.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4654 0.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4872 0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8181 -0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5613 -1.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0750 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1490 -1.1587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1708 -0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5017 -1.6939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5236 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8544 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8763 -2.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2071 -2.7644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2290 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5599 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 -3.0917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14.4580 -2.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8618 0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5673 -1.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10 15 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
14 15 1 0 0 0 0
14 13 2 0 0 0 0
18 17 1 0 0 0 0
17 16 2 0 0 0 0
16 14 1 0 0 0 0
13 18 1 0 0 0 0
15 19 1 0 0 0 0
23 27 1 6 0 0 0
22 23 1 0 0 0 0
20 27 1 6 0 0 0
22 21 1 0 0 0 0
20 21 1 0 0 0 0
23 24 1 0 0 0 0
24 28 1 0 0 0 0
20 18 1 0 0 0 0
28 33 1 0 0 0 0
33 35 1 0 0 0 0
33 34 2 0 0 0 0
33 36 1 0 0 0 0
40 37 1 0 0 0 0
37 39 2 0 0 0 0
37 38 1 0 0 0 0
40 41 1 0 0 0 0
37 36 1 0 0 0 0
41 42 1 0 0 0 0
42 45 1 0 0 0 0
42 44 1 0 0 0 0
42 43 1 0 0 0 0
45 46 1 0 0 0 0
45 55 1 1 0 0 0
46 56 2 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
50 51 1 0 0 0 0
50 57 2 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
21 25 1 1 0 0 0
22 26 1 1 0 0 0
29 30 1 0 0 0 0
29 32 2 0 0 0 0
26 29 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 54 1 0 0 0 0
4 9 1 0 0 0 0
29 31 1 0 0 0 0
S SKP 7
ID BMMCBZ2Pa022
NAME 4-Hydroxy-benzoyl-CoA
FORMULA C28H40N7O18P3S
EXACTMASS 887.1363
AVERAGEMASS 887.6408
SMILES c(c4)c(ccc4O)C(SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(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)O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02949
M END
