Mol:BMMCBZ2Pa030
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 58 61 0 0 1 0 0 0 0 0999 V2000 | + | 58 61 0 0 1 0 0 0 0 0999 V2000 |
| − | 4.0074 -3.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0074 -3.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0292 -3.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0292 -3.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3601 -3.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3601 -3.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 3.6473 -5.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6473 -5.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3164 -4.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3164 -4.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.6765 -2.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6765 -2.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.6547 -2.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.6547 -2.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.9637 -3.8791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.9637 -3.8791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 -5.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -5.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.0118 -1.8981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.0118 -1.8981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.1458 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.1458 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.1458 -0.3981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.1458 -0.3981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.0118 0.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.0118 0.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.8778 -0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.8778 -0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.8778 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.8778 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.6210 0.2710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.6210 0.2710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.2142 1.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.2142 1.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.2197 1.0801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.2197 1.0801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.7438 -1.8981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.7438 -1.8981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.5506 1.8232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 22.5506 1.8232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 22.7585 2.8014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 22.7585 2.8014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 21.8924 3.3014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 21.8924 3.3014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
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| − | 20.1712 2.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.1712 2.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 21.7879 4.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.7879 4.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.5560 1.7187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.5560 1.7187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 19.5020 2.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.5020 2.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.5969 4.8837 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.5969 4.8837 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.1847 4.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.1847 4.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 23.4060 5.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.4060 5.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.5239 2.3049 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.5239 2.3049 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.3160 1.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.3160 1.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.7318 3.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.7318 3.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 13.8170 1.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.8170 1.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 12.2438 -0.7871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.2438 -0.7871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.2656 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.2656 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.5965 -1.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.5965 -1.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.6184 -1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.6184 -1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.9492 -1.8575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.9492 -1.8575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.9711 -1.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.9711 -1.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.3019 -2.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.3019 -2.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.3238 -2.1849 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3238 -2.1849 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 14.2001 -1.2029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.2001 -1.2029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.6039 0.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.6039 0.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.3093 -0.1633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.3093 -0.1633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 43 44 1 0 0 0 0 | + | 43 44 1 0 0 0 0 |
| − | 46 47 1 0 0 0 0 | + | 46 47 1 0 0 0 0 |
| − | 46 56 1 1 0 0 0 | + | 46 56 1 1 0 0 0 |
| − | 47 57 2 0 0 0 0 | + | 47 57 2 0 0 0 0 |
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| − | 48 49 1 0 0 0 0 | + | 48 49 1 0 0 0 0 |
| − | 49 50 1 0 0 0 0 | + | 49 50 1 0 0 0 0 |
| − | 50 51 1 0 0 0 0 | + | 50 51 1 0 0 0 0 |
| − | 51 52 1 0 0 0 0 | + | 51 52 1 0 0 0 0 |
| − | 51 58 2 0 0 0 0 | + | 51 58 2 0 0 0 0 |
| − | 52 53 1 0 0 0 0 | + | 52 53 1 0 0 0 0 |
| − | 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 |
| − | 22 26 1 1 0 0 0 | + | 22 26 1 1 0 0 0 |
| − | 23 27 1 1 0 0 0 | + | 23 27 1 1 0 0 0 |
| − | 31 30 1 0 0 0 0 | + | 31 30 1 0 0 0 0 |
| − | 30 33 1 0 0 0 0 | + | 30 33 1 0 0 0 0 |
| − | 30 32 2 0 0 0 0 | + | 30 32 2 0 0 0 0 |
| − | 27 30 1 0 0 0 0 | + | 27 30 1 0 0 0 0 |
| − | 55 8 1 0 0 0 0 | + | 55 8 1 0 0 0 0 |
| − | 8 7 1 0 0 0 0 | + | 8 7 1 0 0 0 0 |
| − | 8 9 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
| − | 1 6 2 0 0 0 0 | + | 1 6 2 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 7 1 1 0 0 0 0 | + | 7 1 1 0 0 0 0 |
| − | 4 10 1 0 0 0 0 | + | 4 10 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMMCBZ2Pa030 | + | ID BMMCBZ2Pa030 |
| − | NAME 4-Hydroxy-phenyl-acetyl-CoA | + | NAME 4-Hydroxy-phenyl-acetyl-CoA |
| − | FORMULA C29H42N7O18P3S | + | FORMULA C29H42N7O18P3S |
| − | EXACTMASS 901.1519 | + | EXACTMASS 901.1519 |
| − | AVERAGEMASS 901.6674 | + | AVERAGEMASS 901.6674 |
| − | SMILES C(C([C@H](C(=O)NCCC(NCCSC(Cc(c4)ccc(c4)O)=O)=O)O)(C)C)OP(OP(OC[C@H]([C@@H](OP(O)(O)=O)1)O[C@@H](n(c23)cnc2c(ncn3)N)[C@@H]1O)(O)=O)(O)=O | + | SMILES C(C([C@H](C(=O)NCCC(NCCSC(Cc(c4)ccc(c4)O)=O)=O)O)(C)C)OP(OP(OC[C@H]([C@@H](OP(O)(O)=O)1)O[C@@H](n(c23)cnc2c(ncn3)N)[C@@H]1O)(O)=O)(O)=O |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05338 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05338 |
M END | M END | ||
| − | |||
Revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
58 61 0 0 1 0 0 0 0 0999 V2000
4.0074 -3.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0292 -3.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3601 -3.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 -4.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -5.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3164 -4.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6765 -2.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6547 -2.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9637 -3.8791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -5.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0118 -1.8981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.1458 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1458 -0.3981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.0118 0.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8778 -0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8778 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6210 0.2710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.2142 1.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2197 1.0801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.7438 -1.8981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.5506 1.8232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.7585 2.8014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.8924 3.3014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.1493 2.6322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.1712 2.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6720 3.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7879 4.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5560 1.7187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5020 2.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5969 4.8837 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.1847 4.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0092 5.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4060 5.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5239 2.3049 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.3160 1.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7318 3.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5457 2.5128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8766 1.7697 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.6197 1.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1335 2.4388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2075 1.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2293 1.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5602 0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3033 -0.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8170 1.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8911 -0.2518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9129 -0.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2438 -0.7871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2656 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5965 -1.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6184 -1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9492 -1.8575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9711 -1.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3019 -2.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3238 -2.1849 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14.2001 -1.2029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6039 0.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3093 -0.1633 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 40 2 0 0 0 0
38 39 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 45 1 0 0 0 0
43 44 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 8 1 0 0 0 0
8 7 1 0 0 0 0
8 9 2 0 0 0 0
1 6 2 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
7 1 1 0 0 0 0
4 10 1 0 0 0 0
S SKP 7
ID BMMCBZ2Pa030
NAME 4-Hydroxy-phenyl-acetyl-CoA
FORMULA C29H42N7O18P3S
EXACTMASS 901.1519
AVERAGEMASS 901.6674
SMILES C(C([C@H](C(=O)NCCC(NCCSC(Cc(c4)ccc(c4)O)=O)=O)O)(C)C)OP(OP(OC[C@H]([C@@H](OP(O)(O)=O)1)O[C@@H](n(c23)cnc2c(ncn3)N)[C@@H]1O)(O)=O)(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05338
M END
