Mol:BMCCPTPTe006
From Metabolomics.JP
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