Mol:BMMCBZ2Oa021
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 63 66 0 0 1 0 0 0 0 0999 V2000 | + | 63 66 0 0 1 0 0 0 0 0999 V2000 |
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| − | 23.1576 0.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.1576 0.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.9007 1.7645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.9007 1.7645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.4940 2.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.4940 2.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 53 54 1 0 0 0 0 | + | 53 54 1 0 0 0 0 |
| − | 54 55 1 0 0 0 0 | + | 54 55 1 0 0 0 0 |
| − | 55 56 1 0 0 0 0 | + | 55 56 1 0 0 0 0 |
| − | 56 57 1 0 0 0 0 | + | 56 57 1 0 0 0 0 |
| − | 56 63 2 0 0 0 0 | + | 56 63 2 0 0 0 0 |
| − | 57 58 1 0 0 0 0 | + | 57 58 1 0 0 0 0 |
| − | 58 59 1 0 0 0 0 | + | 58 59 1 0 0 0 0 |
| − | 59 60 1 0 0 0 0 | + | 59 60 1 0 0 0 0 |
| − | 27 31 1 1 0 0 0 | + | 27 31 1 1 0 0 0 |
| − | 28 32 1 1 0 0 0 | + | 28 32 1 1 0 0 0 |
| − | 36 35 1 0 0 0 0 | + | 36 35 1 0 0 0 0 |
| − | 35 38 1 0 0 0 0 | + | 35 38 1 0 0 0 0 |
| − | 35 37 2 0 0 0 0 | + | 35 37 2 0 0 0 0 |
| − | 32 35 1 0 0 0 0 | + | 32 35 1 0 0 0 0 |
| − | 6 5 2 0 0 0 0 | + | 6 5 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 7 12 2 0 0 0 0 | + | 7 12 2 0 0 0 0 |
| − | 1 7 1 0 0 0 0 | + | 1 7 1 0 0 0 0 |
| − | 7 60 1 0 0 0 0 | + | 7 60 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 11 15 1 0 0 0 0 | + | 11 15 1 0 0 0 0 |
| − | 11 14 2 0 0 0 0 | + | 11 14 2 0 0 0 0 |
| − | 10 11 1 0 0 0 0 | + | 10 11 1 0 0 0 0 |
| − | 8 13 2 0 0 0 0 | + | 8 13 2 0 0 0 0 |
| − | 9 8 1 0 0 0 0 | + | 9 8 1 0 0 0 0 |
| − | 2 8 1 0 0 0 0 | + | 2 8 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMMCBZ2Oa021 | + | ID BMMCBZ2Oa021 |
| − | NAME 2-Succinyl-benzoyl-CoA | + | NAME 2-Succinyl-benzoyl-CoA |
| − | FORMULA C32H44N7O20P3S | + | FORMULA C32H44N7O20P3S |
| − | EXACTMASS 971.1574 | + | EXACTMASS 971.1574 |
| − | AVERAGEMASS 971.7142 | + | AVERAGEMASS 971.7142 |
| − | SMILES C(OP(OP(O)(=O)OC[C@@H](O2)[C@@H](OP(O)(O)=O)[C@H]([C@@H]2n(c34)cnc3c(ncn4)N)O)(O)=O)C(C)(C)[C@H](C(=O)NCCC(NCCSC(c(c1C(=O)CCC(O)=O)cccc1)=O)=O)O | + | SMILES C(OP(OP(O)(=O)OC[C@@H](O2)[C@@H](OP(O)(O)=O)[C@H]([C@@H]2n(c34)cnc3c(ncn4)N)O)(O)=O)C(C)(C)[C@H](C(=O)NCCC(NCCSC(c(c1C(=O)CCC(O)=O)cccc1)=O)=O)O |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C03160 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C03160 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
63 66 0 0 1 0 0 0 0 0999 V2000
3.9563 -1.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -2.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3090 -0.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 -0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9344 -1.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1060 -3.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7970 -4.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4661 -5.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1571 -6.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2435 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0841 -3.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1789 -6.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8262 -7.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2916 -0.4046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.4255 0.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4255 1.0954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.2916 1.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1576 1.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1576 0.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9007 1.7645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.4940 2.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4995 2.5735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.0236 -0.4046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.8303 3.3167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.0382 4.2948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.1722 4.7948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.4291 4.1257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.4509 4.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9518 4.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0677 5.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8358 3.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7818 3.5905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8767 6.3771 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.4645 5.5681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2889 7.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6857 6.9649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8037 3.7984 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.5957 2.8202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0116 4.7765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8255 4.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1564 3.2631 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.8995 2.5940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4132 3.9323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4872 2.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5091 2.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8400 1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5831 1.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0968 2.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1708 1.2416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1927 1.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5236 0.7064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5454 0.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8763 0.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8981 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2290 -0.3641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2509 -0.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 -0.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6036 -0.6914 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.4799 0.2906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8837 2.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5891 1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16 21 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
20 21 1 0 0 0 0
20 19 2 0 0 0 0
24 23 1 0 0 0 0
23 22 2 0 0 0 0
22 20 1 0 0 0 0
19 24 1 0 0 0 0
21 25 1 0 0 0 0
29 33 1 6 0 0 0
28 29 1 0 0 0 0
26 33 1 6 0 0 0
28 27 1 0 0 0 0
26 27 1 0 0 0 0
29 30 1 0 0 0 0
30 34 1 0 0 0 0
26 24 1 0 0 0 0
34 39 1 0 0 0 0
39 41 1 0 0 0 0
39 40 2 0 0 0 0
39 42 1 0 0 0 0
46 43 1 0 0 0 0
43 45 2 0 0 0 0
43 44 1 0 0 0 0
46 47 1 0 0 0 0
43 42 1 0 0 0 0
47 48 1 0 0 0 0
48 51 1 0 0 0 0
48 50 1 0 0 0 0
48 49 1 0 0 0 0
51 52 1 0 0 0 0
51 61 1 1 0 0 0
52 62 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
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 63 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
27 31 1 1 0 0 0
28 32 1 1 0 0 0
36 35 1 0 0 0 0
35 38 1 0 0 0 0
35 37 2 0 0 0 0
32 35 1 0 0 0 0
6 5 2 0 0 0 0
6 1 1 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
7 12 2 0 0 0 0
1 7 1 0 0 0 0
7 60 1 0 0 0 0
9 10 1 0 0 0 0
11 15 1 0 0 0 0
11 14 2 0 0 0 0
10 11 1 0 0 0 0
8 13 2 0 0 0 0
9 8 1 0 0 0 0
2 8 1 0 0 0 0
S SKP 7
ID BMMCBZ2Oa021
NAME 2-Succinyl-benzoyl-CoA
FORMULA C32H44N7O20P3S
EXACTMASS 971.1574
AVERAGEMASS 971.7142
SMILES C(OP(OP(O)(=O)OC[C@@H](O2)[C@@H](OP(O)(O)=O)[C@H]([C@@H]2n(c34)cnc3c(ncn4)N)O)(O)=O)C(C)(C)[C@H](C(=O)NCCC(NCCSC(c(c1C(=O)CCC(O)=O)cccc1)=O)=O)O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C03160
M END
