Mol:BMFYS4ESa004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
54 56 0 0 1 0 0 0 0 0999 V2000
4.6254 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 -4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 -5.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9344 -4.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -3.8945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9825 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.1165 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1165 -1.0373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.9825 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8486 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8486 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5917 -0.3681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.1850 0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1904 0.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.7146 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.5213 1.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.7292 2.1622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.8632 2.6622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.1201 1.9930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.1419 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6428 2.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7587 3.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5268 1.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4728 1.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5677 4.2445 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.1555 3.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9799 5.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3767 4.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4946 1.6657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.2867 0.6876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7025 2.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5165 1.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8474 1.1305 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.5905 0.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1042 1.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1782 0.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2001 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5309 -0.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2741 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7878 0.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8618 -0.8910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8837 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2145 -1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2364 -1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5673 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5891 -1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9200 -2.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9418 -2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2727 -3.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2946 -2.8241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.1708 -1.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5747 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2801 -0.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 12 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
11 12 1 0 0 0 0
11 10 2 0 0 0 0
15 14 1 0 0 0 0
14 13 2 0 0 0 0
13 11 1 0 0 0 0
10 15 1 0 0 0 0
12 16 1 0 0 0 0
20 24 1 6 0 0 0
19 20 1 0 0 0 0
17 24 1 6 0 0 0
19 18 1 0 0 0 0
17 18 1 0 0 0 0
20 21 1 0 0 0 0
21 25 1 0 0 0 0
17 15 1 0 0 0 0
25 30 1 0 0 0 0
30 32 1 0 0 0 0
30 31 2 0 0 0 0
30 33 1 0 0 0 0
37 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
37 38 1 0 0 0 0
34 33 1 0 0 0 0
38 39 1 0 0 0 0
39 42 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
42 43 1 0 0 0 0
42 52 1 1 0 0 0
43 53 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 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
47 54 2 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
18 22 1 1 0 0 0
19 23 1 1 0 0 0
27 26 1 0 0 0 0
26 29 1 0 0 0 0
26 28 2 0 0 0 0
23 26 1 0 0 0 0
51 1 1 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 6 2 0 0 0 0
1 5 2 0 0 0 0
S SKP 7
ID BMFYS4ESa004
NAME Acetoacetyl-CoA
FORMULA C25H40N7O18P3S
EXACTMASS 851.1363
AVERAGEMASS 851.6087
SMILES n(c3N)cnc(c32)n(cn2)[C@@H]([C@@H]1O)O[C@@H]([C@H]1OP(O)(O)=O)COP(OP(O)(=O)OCC([C@@H](O)C(NCCC(NCCSC(CC(C)=O)=O)=O)=O)(C)C)(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00332
M END
