Mol:BMCCPTPTe006
From Metabolomics.JP
(Difference between revisions)
| Line 119: | Line 119: | ||
S SKP 7 | S SKP 7 | ||
ID BMCCPTPTe006 | ID BMCCPTPTe006 | ||
| − | NAME 5, | + | NAME (2S) -2- [ [(2R,3S,4R,5S) -5- [(2R,3S,4S) -5- [4- [(6S,6aR,7R) -3-Amino-6,7-dimethyl-1-oxo-4,5,6,6a,7,9-hexahydroimidazo [1,5-f] pteridin-8-yl] phenyl] -2,3,4-trihydroxypentoxy] -3,4-dihydroxyoxolan-2-yl] methoxy-hydroxyphosphoryl] oxypentanedioic acid |
| + | CAS_RN 128500-56-1 | ||
FORMULA C31H45N6O17P | FORMULA C31H45N6O17P | ||
EXACTMASS 804.2578 | EXACTMASS 804.2578 | ||
Latest revision as of 18:03, 11 June 2010
Copyright: ARM project http://www.metabolome.jp/
55 59 0 0 1 0 0 0 0 0999 V2000
3.7321 -5.6110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -6.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -5.6110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -4.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -3.1110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.6110 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.8660 -3.1110 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.8660 -4.1110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3412 -2.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9345 -1.5283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -4.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -4.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -7.1110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -2.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9400 -1.6329 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
3.2708 -0.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4345 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4345 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9345 0.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4345 1.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4345 1.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9345 0.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9345 1.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9345 1.9358 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
8.4345 2.8018 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
9.4345 2.8018 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
9.9345 3.6678 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
11.4345 4.5338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0277 5.4474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7709 6.1165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6369 5.6165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5505 6.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9091 6.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9956 5.6611 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
16.8911 4.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7001 4.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5955 3.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4641 -4.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4345 1.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9345 3.6678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9345 1.9358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4345 4.5338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9345 3.6678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0496 5.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6664 7.1110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4290 4.6384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3595 5.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2730 5.8422 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.6798 4.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8663 6.7557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1866 6.2489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0137 7.0624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7182 5.4801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6820 2.6776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4046 2.4965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 4 1 0 0 0 0
3 2 1 0 0 0 0
2 1 2 0 0 0 0
1 11 1 0 0 0 0
12 4 1 0 0 0 0
11 12 2 0 0 0 0
11 8 1 0 0 0 0
8 7 1 0 0 0 0
6 7 1 4 0 0 0
6 5 1 0 0 0 0
5 12 1 0 0 0 0
4 38 2 0 0 0 0
2 13 1 0 0 0 0
7 14 1 4 0 0 0
5 9 1 0 0 0 0
29 28 1 0 0 0 0
28 46 1 1 0 0 0
31 46 1 1 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
28 43 1 0 0 0 0
29 44 1 6 0 0 0
30 45 1 6 0 0 0
31 32 1 0 0 0 0
32 47 1 0 0 0 0
10 17 1 0 0 0 0
22 21 2 0 0 0 0
22 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
24 39 1 4 0 0 0
25 40 1 4 0 0 0
26 41 1 4 0 0 0
27 43 1 0 0 0 0
27 42 1 4 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 2 0 0 0 0
34 51 1 4 0 0 0
33 53 1 0 0 0 0
33 52 2 0 0 0 0
34 33 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 54 1 0 0 0 0
37 55 2 0 0 0 0
9 10 1 0 0 0 0
10 15 1 0 0 0 0
15 6 1 0 0 0 0
15 16 1 4 0 0 0
S SKP 7
ID BMCCPTPTe006
NAME (2S) -2- [ [(2R,3S,4R,5S) -5- [(2R,3S,4S) -5- [4- [(6S,6aR,7R) -3-Amino-6,7-dimethyl-1-oxo-4,5,6,6a,7,9-hexahydroimidazo [1,5-f] pteridin-8-yl] phenyl] -2,3,4-trihydroxypentoxy] -3,4-dihydroxyoxolan-2-yl] methoxy-hydroxyphosphoryl] oxypentanedioic acid
CAS_RN 128500-56-1
FORMULA C31H45N6O17P
EXACTMASS 804.2578
AVERAGEMASS 804.693
SMILES C(C(C(Cc(c2)ccc(N(C5C)CN(C35)C(C4=O)=C(N=C(N4)N)NC(C)3)c2)O)O)(O)C(O[C@H](O1)[C@H](O)[C@@H]([C@@H](COP(O)(=O)OC(CCC(O)=O)C(O)=O)1)O)O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04377
M END
