Mol:BMMCBZ1Sa026
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
58 61 0 0 1 0 0 0 0 0999 V2000
3.9563 -3.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 -3.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3090 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 -5.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -4.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9344 -4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6036 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8907 -4.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9388 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.0728 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0728 -1.0373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.9388 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8049 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8049 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5480 -0.3681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.1413 0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1467 0.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.6709 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.4776 1.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.6855 2.1622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.8195 2.6622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.0764 1.9930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.0982 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5991 2.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7150 3.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4831 1.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4291 1.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5240 4.2445 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
24.1118 3.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9362 5.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.3330 4.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4509 1.6657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.2430 0.6876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6588 2.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4728 1.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8037 1.1305 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.5468 0.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0605 1.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1345 0.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1564 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4872 -0.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2304 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7441 0.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8181 -0.8910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8400 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1708 -1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1927 -1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5236 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5454 -1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8763 -2.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8981 -2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2290 -3.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2509 -2.8241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15.1271 -1.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5309 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2364 -0.8025 0.0000 O 0 0 0 0 0 0 0 0 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
23 24 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 39 2 0 0 0 0
38 40 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 44 1 0 0 0 0
43 45 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
55 9 1 0 0 0 0
6 1 2 0 0 0 0
6 5 1 0 0 0 0
5 4 2 0 0 0 0
4 3 1 0 0 0 0
3 2 2 0 0 0 0
2 1 1 0 0 0 0
1 7 1 0 0 0 0
7 8 2 0 0 0 0
9 10 2 0 0 0 0
8 9 1 0 0 0 0
S SKP 7
ID BMMCBZ1Sa026
NAME Cinnamoyl-CoA
FORMULA C30H42N7O17P3S
EXACTMASS 897.157
AVERAGEMASS 897.6787
SMILES n(c(N)1)cnc(n([C@H](O3)[C@@H]([C@@H]([C@H]3COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc(c4)cccc4)OP(O)(O)=O)O)2)c(nc2)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00540
M END
