Mol:BMFYS8ESa002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
58 60 0 0 1 0 0 0 0 0999 V2000
7.9200 -3.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9418 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2727 -4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2946 -3.8348 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
3.6473 -4.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 -5.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2290 -4.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 -4.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.2771 -2.4776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.4111 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4111 -0.9776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.2771 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1431 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1431 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8863 -0.3084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.4795 0.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4850 0.5006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.0091 -2.4776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.8159 1.2437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.0238 2.2219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.1578 2.7219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.4146 2.0527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.4365 2.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9373 2.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.0532 3.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8214 1.1392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7673 1.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8622 4.3042 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.4500 3.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2745 5.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.6713 4.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7892 1.7254 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.5813 0.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9971 2.7036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8110 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1419 1.1902 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.8851 0.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3988 1.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4728 0.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4946 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8255 -0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5686 -0.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0824 0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1564 -0.8313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1782 -0.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5091 -1.3666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5309 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8618 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8837 -1.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2145 -2.4370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2364 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5673 -2.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5891 -2.7644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16.4654 -1.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8692 0.3276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5747 -0.7428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7 6 1 0 0 0 0
6 5 1 0 0 0 0
5 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
1 9 2 0 0 0 0
1 55 1 0 0 0 0
2 1 1 0 0 0 0
11 16 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
15 14 2 0 0 0 0
19 18 1 0 0 0 0
18 17 2 0 0 0 0
17 15 1 0 0 0 0
14 19 1 0 0 0 0
16 20 1 0 0 0 0
24 28 1 6 0 0 0
24 23 1 0 0 0 0
21 28 1 6 0 0 0
23 22 1 0 0 0 0
21 22 1 0 0 0 0
24 25 1 0 0 0 0
25 29 1 0 0 0 0
21 19 1 0 0 0 0
29 34 1 0 0 0 0
34 36 1 0 0 0 0
34 35 2 0 0 0 0
34 37 1 0 0 0 0
41 38 1 0 0 0 0
38 40 2 0 0 0 0
38 39 1 0 0 0 0
41 42 1 0 0 0 0
38 37 1 0 0 0 0
42 43 1 0 0 0 0
43 46 1 0 0 0 0
43 45 1 0 0 0 0
43 44 1 0 0 0 0
46 47 1 0 0 0 0
46 56 1 1 0 0 0
47 57 2 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
51 52 1 0 0 0 0
51 58 2 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
22 26 1 1 0 0 0
23 27 1 1 0 0 0
31 30 1 0 0 0 0
30 33 1 0 0 0 0
30 32 2 0 0 0 0
27 30 1 0 0 0 0
3 10 2 0 0 0 0
S SKP 7
ID BMFYS8ESa002
NAME 3-Oxo-octanoyl-CoA
FORMULA C29H48N7O18P3S
EXACTMASS 907.1989
AVERAGEMASS 907.715
SMILES C(C([C@H](C(=O)NCCC(NCCSC(=O)CC(CCCCC)=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+C05267
M END
