Mol:BMFYB4DAa004
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 60 62 0 0 1 0 0 0 0 0999 V2000 | + | 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 | + | 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 | + | 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 | + | 5.3143 -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 | + | 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 | + | 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 | + | 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 | + | 2.5352 -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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 -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 | + | 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 | + | 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 -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 | + | 25.1847 -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 | + | 25.9278 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 19.8307 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 | + | 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 | + | 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 | + | 18.8526 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 | + | 18.1835 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 | + | 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 | + | 17.4403 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 15.1239 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 10.9252 -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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 18 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 17 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 17 16 2 0 0 0 0 | + | 17 16 2 0 0 0 0 |
| − | 21 20 1 0 0 0 0 | + | 21 20 1 0 0 0 0 |
| − | 20 19 2 0 0 0 0 | + | 20 19 2 0 0 0 0 |
| − | 19 17 1 0 0 0 0 | + | 19 17 1 0 0 0 0 |
| − | 16 21 1 0 0 0 0 | + | 16 21 1 0 0 0 0 |
| − | 18 22 1 0 0 0 0 | + | 18 22 1 0 0 0 0 |
| − | 26 30 1 6 0 0 0 | + | 26 30 1 6 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 23 30 1 6 0 0 0 | + | 23 30 1 6 0 0 0 |
| − | 25 24 1 0 0 0 0 | + | 25 24 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
| − | 23 21 1 0 0 0 0 | + | 23 21 1 0 0 0 0 |
| − | 31 36 1 0 0 0 0 | + | 31 36 1 0 0 0 0 |
| − | 36 38 1 0 0 0 0 | + | 36 38 1 0 0 0 0 |
| − | 36 37 2 0 0 0 0 | + | 36 37 2 0 0 0 0 |
| − | 36 39 1 0 0 0 0 | + | 36 39 1 0 0 0 0 |
| − | 43 40 1 0 0 0 0 | + | 43 40 1 0 0 0 0 |
| − | 40 41 2 0 0 0 0 | + | 40 41 2 0 0 0 0 |
| − | 40 42 1 0 0 0 0 | + | 40 42 1 0 0 0 0 |
| − | 43 44 1 0 0 0 0 | + | 43 44 1 0 0 0 0 |
| − | 40 39 1 0 0 0 0 | + | 40 39 1 0 0 0 0 |
| − | 44 45 1 0 0 0 0 | + | 44 45 1 0 0 0 0 |
| − | 45 48 1 0 0 0 0 | + | 45 48 1 0 0 0 0 |
| − | 45 46 1 0 0 0 0 | + | 45 46 1 0 0 0 0 |
| − | 45 47 1 0 0 0 0 | + | 45 47 1 0 0 0 0 |
| − | 48 49 1 0 0 0 0 | + | 48 49 1 0 0 0 0 |
| − | 48 58 1 1 0 0 0 | + | 48 58 1 1 0 0 0 |
| − | 49 59 2 0 0 0 0 | + | 49 59 2 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 |
| − | 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 |
| − | 53 60 2 0 0 0 0 | + | 53 60 2 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 |
| − | 24 28 1 1 0 0 0 | + | 24 28 1 1 0 0 0 |
| − | 25 29 1 1 0 0 0 | + | 25 29 1 1 0 0 0 |
| − | 35 32 1 0 0 0 0 | + | 35 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 32 34 2 0 0 0 0 | + | 32 34 2 0 0 0 0 |
| − | 29 32 1 0 0 0 0 | + | 29 32 1 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 5 12 2 0 0 0 0 | + | 5 12 2 0 0 0 0 |
| − | 5 57 1 0 0 0 0 | + | 5 57 1 0 0 0 0 |
| − | 3 6 1 6 0 0 0 | + | 3 6 1 6 0 0 0 |
| − | 3 11 1 1 0 0 0 | + | 3 11 1 1 0 0 0 |
| − | 3 2 1 0 0 0 0 | + | 3 2 1 0 0 0 0 |
| − | 6 10 2 0 0 0 0 | + | 6 10 2 0 0 0 0 |
| − | 6 9 1 0 0 0 0 | + | 6 9 1 0 0 0 0 |
| − | 1 7 1 0 0 0 0 | + | 1 7 1 0 0 0 0 |
| − | 1 8 2 0 0 0 0 | + | 1 8 2 0 0 0 0 |
| − | 2 1 1 0 0 0 0 | + | 2 1 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMFYB4DAa004 | + | ID BMFYB4DAa004 |
| − | NAME (3S)-Citryl-CoA | + | NAME (3S)-Citryl-CoA |
| − | FORMULA C27H42N7O22P3S | + | FORMULA C27H42N7O22P3S |
| − | EXACTMASS 941.1316 | + | EXACTMASS 941.1316 |
| − | AVERAGEMASS 941.6436 | + | 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 | + | 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 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00566 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
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
