Mol:BMFYS6ESa003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
55 57 0 0 1 0 0 0 0 0999 V2000
6.2727 -3.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2946 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6254 -4.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 -4.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 -4.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6298 -2.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.7638 -2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7638 -1.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.6298 -0.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4958 -1.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4958 -2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2390 -0.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.8322 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8377 0.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.3619 -2.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.1686 0.9761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.3765 1.9543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.5105 2.4543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.7673 1.7851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.7892 1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2901 2.3610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4060 3.4488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1741 0.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1201 1.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2150 4.0366 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.8028 3.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6272 4.8456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.0240 4.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1419 1.4578 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.9340 0.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3498 2.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1638 1.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4946 0.9226 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.2378 0.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7515 1.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8255 0.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8474 0.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1782 -0.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9214 -1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4351 0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5091 -1.0990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5309 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8618 -1.6342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8837 -1.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2145 -2.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2364 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5673 -2.7046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5891 -2.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9200 -3.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9418 -3.0320 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14.8181 -2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2219 0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9274 -1.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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10 11 1 0 0 0 0
12 13 1 0 0 0 0
12 11 2 0 0 0 0
16 15 1 0 0 0 0
15 14 2 0 0 0 0
14 12 1 0 0 0 0
11 16 1 0 0 0 0
13 17 1 0 0 0 0
21 25 1 6 0 0 0
20 21 1 0 0 0 0
18 25 1 6 0 0 0
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21 22 1 0 0 0 0
22 26 1 0 0 0 0
18 16 1 0 0 0 0
26 31 1 0 0 0 0
31 33 1 0 0 0 0
31 32 2 0 0 0 0
31 34 1 0 0 0 0
38 35 1 0 0 0 0
35 37 2 0 0 0 0
35 36 1 0 0 0 0
38 39 1 0 0 0 0
35 34 1 0 0 0 0
39 40 1 0 0 0 0
40 43 1 0 0 0 0
40 42 1 0 0 0 0
40 41 1 0 0 0 0
43 44 1 0 0 0 0
43 53 1 1 0 0 0
44 54 2 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
48 49 1 0 0 0 0
48 55 2 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
19 23 1 1 0 0 0
20 24 1 1 0 0 0
28 27 1 0 0 0 0
27 30 1 0 0 0 0
27 29 2 0 0 0 0
24 27 1 0 0 0 0
52 1 1 0 0 0 0
1 2 1 0 0 0 0
1 7 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
S SKP 7
ID BMFYS6ESa003
NAME Hexanoyl-CoA
FORMULA C27H46N7O17P3S
EXACTMASS 865.1883
AVERAGEMASS 865.6784
SMILES C([C@H](C(NCCC(NCCSC(=O)CCCCC)=O)=O)O)(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)3)O[C@H]([C@@H]3O)n(c21)cnc(c(N)ncn2)1)(O)=O)(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05270
M END
