Mol:BMFYS6ESa001
From Metabolomics.JP
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 56 58 0 0 1 0 0 0 0 0999 V2000 | + | 56 58 0 0 1 0 0 0 0 0999 V2000 |
| − | 6.2727 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.2727 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.2946 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2946 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 2.9781 -4.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9781 -4.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 -4.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -4.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.5817 -4.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.5817 -4.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.9344 -5.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9344 -5.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.6298 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.6298 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.7638 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.7638 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.7638 -1.0373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.7638 -1.0373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.6298 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.6298 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.4958 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.4958 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.4958 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.4958 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 25.2390 -0.3681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 25.2390 -0.3681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.8322 0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.8322 0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.8377 0.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.8377 0.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 25.3619 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 25.3619 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.1686 1.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 23.1686 1.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 23.3765 2.1622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 23.3765 2.1622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 22.5105 2.6622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 22.5105 2.6622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 21.7673 1.9930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 21.7673 1.9930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 20.7892 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.7892 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.2901 2.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.2901 2.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.4060 3.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.4060 3.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.1741 1.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.1741 1.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 20.1201 1.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.1201 1.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 22.6272 5.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.6272 5.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.0240 4.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.0240 4.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 19.1419 1.6657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.1419 1.6657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.9340 0.6876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.9340 0.6876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 19.3498 2.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.3498 2.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.1638 1.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.1638 1.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.4946 1.1305 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.4946 1.1305 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.2378 0.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.2378 0.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.7515 1.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.7515 1.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.8255 0.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.8255 0.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 15.8474 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.8474 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 15.1782 -0.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.1782 -0.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 14.4351 0.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.4351 0.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 13.5309 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.5309 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.8618 -1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.8618 -1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.8837 -1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.8837 -1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.2145 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.2145 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.2364 -1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.2364 -1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.5673 -2.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.5673 -2.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.5891 -2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.5891 -2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.9200 -3.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.9200 -3.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.9418 -2.8241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.9418 -2.8241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 14.8181 -1.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.8181 -1.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 52 53 1 0 0 0 0 | + | 52 53 1 0 0 0 0 |
| − | 20 24 1 1 0 0 0 | + | 20 24 1 1 0 0 0 |
| − | 21 25 1 1 0 0 0 | + | 21 25 1 1 0 0 0 |
| − | 29 28 1 0 0 0 0 | + | 29 28 1 0 0 0 0 |
| − | 28 31 1 0 0 0 0 | + | 28 31 1 0 0 0 0 |
| − | 28 30 2 0 0 0 0 | + | 28 30 2 0 0 0 0 |
| − | 25 28 1 0 0 0 0 | + | 25 28 1 0 0 0 0 |
| − | 53 1 1 0 0 0 0 | + | 53 1 1 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 1 7 2 0 0 0 0 | + | 1 7 2 0 0 0 0 |
| − | 3 8 1 1 0 0 0 | + | 3 8 1 1 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMFYS6ESa001 | + | ID BMFYS6ESa001 |
| − | NAME | + | NAME S- [2- [3- [ [4- [ [ [(2R,3S,4R,5R) -5- (6-Aminopurin-9-yl) -4-hydroxy-3-phosphonooxyoxolan-2-yl] methoxy-hydroxyphosphoryl] oxy-hydroxyphosphoryl] oxy-2-hydroxy-3,3-dimethylbutanoyl] amino] propanoylamino] ethyl] (3S) -3-hydroxyhexanethioic acid |
| − | FORMULA C27H46N7O18P3S | + | CAS_RN 79171-47-4 |
| − | EXACTMASS 881.1832 | + | FORMULA C27H46N7O18P3S |
| − | AVERAGEMASS 881.6778 | + | EXACTMASS 881.1832 |
| − | SMILES C([C@H](C(NCCC(NCCSC(C[C@H](CCC)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 | + | AVERAGEMASS 881.6778 |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05268 | + | SMILES C([C@H](C(NCCC(NCCSC(C[C@H](CCC)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+C05268 | ||
M END | M END | ||
| − | |||
Latest revision as of 13:44, 17 June 2010
Copyright: ARM project http://www.metabolome.jp/
56 58 0 0 1 0 0 0 0 0999 V2000
6.2727 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2946 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6254 -4.1024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6473 -3.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 -4.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 -4.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9344 -5.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6298 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.7638 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7638 -1.0373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.6298 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4958 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4958 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2390 -0.3681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.8322 0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8377 0.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.3619 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.1686 1.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.3765 2.1622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.5105 2.6622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.7673 1.9930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.7892 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2901 2.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4060 3.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1741 1.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1201 1.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2150 4.2445 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.8028 3.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6272 5.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.0240 4.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1419 1.6657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.9340 0.6876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3498 2.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1638 1.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4946 1.1305 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.2378 0.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7515 1.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8255 0.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8474 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1782 -0.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9214 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4351 0.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5091 -0.8910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5309 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8618 -1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8837 -1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2145 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2364 -1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5673 -2.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5891 -2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9200 -3.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9418 -2.8241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14.8181 -1.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2219 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9274 -0.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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11 12 1 0 0 0 0
13 14 1 0 0 0 0
13 12 2 0 0 0 0
17 16 1 0 0 0 0
16 15 2 0 0 0 0
15 13 1 0 0 0 0
12 17 1 0 0 0 0
14 18 1 0 0 0 0
22 26 1 6 0 0 0
21 22 1 0 0 0 0
19 26 1 6 0 0 0
21 20 1 0 0 0 0
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22 23 1 0 0 0 0
23 27 1 0 0 0 0
19 17 1 0 0 0 0
27 32 1 0 0 0 0
32 34 1 0 0 0 0
32 33 2 0 0 0 0
32 35 1 0 0 0 0
39 36 1 0 0 0 0
36 38 2 0 0 0 0
36 37 1 0 0 0 0
39 40 1 0 0 0 0
36 35 1 0 0 0 0
40 41 1 0 0 0 0
41 44 1 0 0 0 0
41 43 1 0 0 0 0
41 42 1 0 0 0 0
44 45 1 0 0 0 0
44 54 1 1 0 0 0
45 55 2 0 0 0 0
45 46 1 0 0 0 0
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47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 56 2 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
20 24 1 1 0 0 0
21 25 1 1 0 0 0
29 28 1 0 0 0 0
28 31 1 0 0 0 0
28 30 2 0 0 0 0
25 28 1 0 0 0 0
53 1 1 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 7 2 0 0 0 0
3 8 1 1 0 0 0
S SKP 7
ID BMFYS6ESa001
NAME S- [2- [3- [ [4- [ [ [(2R,3S,4R,5R) -5- (6-Aminopurin-9-yl) -4-hydroxy-3-phosphonooxyoxolan-2-yl] methoxy-hydroxyphosphoryl] oxy-hydroxyphosphoryl] oxy-2-hydroxy-3,3-dimethylbutanoyl] amino] propanoylamino] ethyl] (3S) -3-hydroxyhexanethioic acid
CAS_RN 79171-47-4
FORMULA C27H46N7O18P3S
EXACTMASS 881.1832
AVERAGEMASS 881.6778
SMILES C([C@H](C(NCCC(NCCSC(C[C@H](CCC)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+C05268
M END
