Mol:BMMCBZ3Sa045
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
60 63 0 0 1 0 0 0 0 0999 V2000
4.9344 -3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6254 -4.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -4.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 -3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 -2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2653 -2.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9126 -3.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 -2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5599 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8689 -4.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3383 -5.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9170 -2.0617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.0510 -1.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0510 -0.5617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.9170 -0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7830 -0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7830 -1.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5262 0.1074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.1194 1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1249 0.9164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.6490 -2.0617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.4558 1.6596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.6637 2.6377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.7976 3.1377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.0545 2.4686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.0764 2.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5772 3.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6931 4.1322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4612 1.5550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4072 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5021 4.7200 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.0899 3.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9144 5.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.3112 5.3078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4291 2.1412 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.2212 1.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6370 3.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4509 2.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7818 1.6060 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.5249 0.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0387 2.2751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1127 0.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1345 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4654 0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2085 -0.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7222 0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7963 -0.4155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8181 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1490 -0.9507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.1708 -0.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5017 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5236 -1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8544 -2.0212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8763 -1.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2071 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2290 -2.3485 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16.1053 -1.3666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5091 0.7435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2145 -0.3270 0.0000 O 0 0 0 0 0 0 0 0 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
33 32 1 0 0 0 0
32 35 1 0 0 0 0
32 34 2 0 0 0 0
29 32 1 0 0 0 0
57 9 1 0 0 0 0
9 8 1 0 0 0 0
9 10 2 0 0 0 0
17 18 1 0 0 0 0
16 15 1 0 0 0 0
15 14 2 0 0 0 0
14 13 1 0 0 0 0
13 18 2 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
8 7 2 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
6 5 2 0 0 0 0
5 4 1 0 0 0 0
4 3 2 0 0 0 0
3 2 1 0 0 0 0
7 1 1 0 0 0 0
3 11 1 0 0 0 0
4 12 1 0 0 0 0
S SKP 7
ID BMMCBZ3Sa045
NAME Caffeoyl-CoA
FORMULA C30H42N7O19P3S
EXACTMASS 929.1469
AVERAGEMASS 929.6775
SMILES C(C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)2)O[C@@H](n(c43)cnc(c(N)ncn4)3)[C@@H]2O)(O)=O)(O)=O)=O)=Cc(c1)cc(O)c(c1)O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00323
M END
