Mol:BMFYB4DAa004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
60 62 0 0 1 0 0 0 0 0999 V2000
2.7431 -2.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6942 -2.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3143 -3.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9834 -2.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9615 -3.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6451 -4.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5352 -3.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.9120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9541 -5.4251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6670 -4.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0574 -4.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2706 -4.1467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.3186 -2.1657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.4526 -1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4526 -0.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.3186 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1847 -0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1847 -1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9278 0.0034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.5211 0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5266 0.8124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.0507 -2.1657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.8574 1.5556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.0653 2.5337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.1993 3.0337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.4562 2.3646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.4780 2.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9789 2.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0948 4.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8629 1.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8089 1.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9038 4.6160 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
24.4916 3.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3160 5.4251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7128 5.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8307 2.0373 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.6228 1.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0387 3.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8526 2.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1835 1.5021 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.9266 0.8329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4403 2.1712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5143 0.7589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5362 0.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8671 0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6102 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1239 0.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1979 -0.5195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2198 -0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5506 -1.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5725 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9034 -1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9252 -1.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2561 -2.1252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2779 -1.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6088 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6307 -2.4525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15.5069 -1.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9108 0.6395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6162 -0.4310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13 18 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
17 18 1 0 0 0 0
17 16 2 0 0 0 0
21 20 1 0 0 0 0
20 19 2 0 0 0 0
19 17 1 0 0 0 0
16 21 1 0 0 0 0
18 22 1 0 0 0 0
26 30 1 6 0 0 0
25 26 1 0 0 0 0
23 30 1 6 0 0 0
25 24 1 0 0 0 0
23 24 1 0 0 0 0
26 27 1 0 0 0 0
27 31 1 0 0 0 0
23 21 1 0 0 0 0
31 36 1 0 0 0 0
36 38 1 0 0 0 0
36 37 2 0 0 0 0
36 39 1 0 0 0 0
43 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
43 44 1 0 0 0 0
40 39 1 0 0 0 0
44 45 1 0 0 0 0
45 48 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
48 49 1 0 0 0 0
48 58 1 1 0 0 0
49 59 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
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 60 2 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
24 28 1 1 0 0 0
25 29 1 1 0 0 0
35 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
29 32 1 0 0 0 0
4 5 1 0 0 0 0
3 4 1 0 0 0 0
5 12 2 0 0 0 0
5 57 1 0 0 0 0
3 6 1 6 0 0 0
3 11 1 1 0 0 0
3 2 1 0 0 0 0
6 10 2 0 0 0 0
6 9 1 0 0 0 0
1 7 1 0 0 0 0
1 8 2 0 0 0 0
2 1 1 0 0 0 0
S SKP 7
ID BMFYB4DAa004
NAME (3S)-Citryl-CoA
FORMULA C27H42N7O22P3S
EXACTMASS 941.1316
AVERAGEMASS 941.6436
SMILES C([C@H](C(NCCC(NCCSC(=O)C[C@](CC(O)=O)(C(O)=O)O)=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+C00566
M END
