Mol:BMFYS5ESa002
From Metabolomics.JP
(Difference between revisions)
| Line 115: | Line 115: | ||
S SKP 7 | S SKP 7 | ||
ID BMFYS5ESa002 | ID BMFYS5ESa002 | ||
| − | 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] pentanethioic acid |
| + | CAS_RN 4752-33-4 | ||
FORMULA C26H44N7O17P3S | FORMULA C26H44N7O17P3S | ||
EXACTMASS 851.1727 | EXACTMASS 851.1727 | ||
Latest revision as of 11:52, 17 June 2010
Copyright: ARM project http://www.metabolome.jp/
54 56 0 0 1 0 0 0 0 0999 V2000
5.2946 -3.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3164 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -4.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 -4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6036 -4.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6517 -2.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.7856 -2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7856 -1.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.6517 -0.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5177 -1.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5177 -2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2608 -0.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.8541 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8596 0.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.3837 -2.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.1904 0.9761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.3984 1.9543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.5323 2.4543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.7892 1.7851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.8110 1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3119 2.3610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4278 3.4488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1959 0.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1419 1.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2368 4.0366 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.8246 3.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6490 4.8456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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15.7733 1.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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14.8692 0.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.4569 0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5309 -1.0990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5528 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.9055 -1.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.2582 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.6110 -2.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9418 -3.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9637 -3.0320 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.8400 -2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2438 0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9492 -1.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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50 51 1 0 0 0 0
18 22 1 1 0 0 0
19 23 1 1 0 0 0
27 26 1 0 0 0 0
26 29 1 0 0 0 0
26 28 2 0 0 0 0
23 26 1 0 0 0 0
51 1 1 0 0 0 0
1 6 2 0 0 0 0
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10 9 1 0 0 0 0
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8 7 1 0 0 0 0
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11 10 2 0 0 0 0
15 14 1 0 0 0 0
14 13 2 0 0 0 0
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12 16 1 0 0 0 0
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2 1 1 0 0 0 0
4 5 1 0 0 0 0
S SKP 7
ID BMFYS5ESa002
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] pentanethioic acid
CAS_RN 4752-33-4
FORMULA C26H44N7O17P3S
EXACTMASS 851.1727
AVERAGEMASS 851.6518
SMILES C([C@H](C(NCCC(NCCSC(=O)CCCC)=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+C00888
M END
