Mol:BMCCPPCB0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 82 92 0 0 1 0 0 0 0 0999 V2000 4.2125 -4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0833 -5.0176 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3236 -5.2669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7166 -5.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3698 -4.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0675 -6.0097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6488 -4.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4484 -4.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7968 -6.2989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2282 -4.1944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2481 -6.0097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9936 -5.2322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1926 -5.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5822 -6.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9838 -6.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8485 -4.7577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4588 -6.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 -4.9769 0.0000 Co 0 2 0 0 0 0 0 0 0 0 0 0 2.2645 -4.1918 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.5313 -4.1668 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.5291 -5.8709 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.0453 -3.0150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0328 -2.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 -6.4674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7962 -7.0116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8772 -7.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6046 -8.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 -8.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4099 -9.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 -9.3826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 -7.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 -8.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7548 -9.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0478 -7.0256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3797 -6.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 -3.5728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0381 -5.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1034 -6.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6568 -6.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 -6.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -5.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0598 -4.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3771 -3.5369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7861 -3.0119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0965 -3.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 -3.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2574 -4.2954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3875 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2573 -5.7545 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7833 -2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1751 -3.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3626 -2.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7584 -2.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7666 -3.5282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4714 -1.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4687 -1.0102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1623 -2.2036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7088 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3943 -0.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 -0.6308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -6.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 -2.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4418 -9.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 -9.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4003 -6.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 -7.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 -7.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 -7.9505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -7.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4125 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 -2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8074 -2.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 -2.8725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 -2.1961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0375 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 -2.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 -7.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 -7.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2458 -5.8500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 6 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 14 16 1 0 0 0 0 3 2 1 1 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 1 1 1 0 0 0 6 18 1 6 0 0 0 54 55 1 0 0 0 0 37 27 1 0 0 0 0 55 56 1 0 0 0 0 27 40 1 0 0 0 0 55 57 2 0 0 0 0 82 39 1 0 0 0 0 52 58 1 0 0 0 0 51 26 1 4 0 0 0 58 59 1 0 0 0 0 24 25 1 0 0 0 0 58 60 2 0 0 0 0 33 34 1 0 0 0 0 25 61 1 0 0 0 0 22 41 1 0 0 0 0 61 62 1 0 0 0 0 41 36 1 0 0 0 0 61 63 2 0 0 0 0 36 26 1 0 0 0 0 51 22 1 0 0 0 0 41 42 2 0 0 0 0 42 40 1 0 0 0 0 37 64 1 0 0 0 0 34 35 1 0 0 0 0 39 43 2 0 0 0 0 43 44 1 0 0 0 0 47 20 1 0 0 0 0 46 65 1 6 0 0 0 23 24 1 6 0 0 0 35 66 1 0 0 0 0 44 45 1 0 0 0 0 35 67 2 0 0 0 0 45 46 1 0 0 0 0 26 68 1 1 0 0 0 46 47 1 0 0 0 0 68 69 1 0 0 0 0 20 44 2 0 0 0 0 69 70 1 0 0 0 0 38 49 1 0 0 0 0 69 71 2 0 0 0 0 27 28 1 6 0 0 0 21 48 2 0 0 0 0 48 23 1 0 0 0 0 23 38 1 0 0 0 0 49 21 1 0 0 0 0 48 50 1 0 0 0 0 50 47 2 0 0 0 0 36 72 1 1 0 0 0 49 51 1 0 0 0 0 28 29 1 0 0 0 0 46 52 1 1 0 0 0 29 30 1 0 0 0 0 45 53 1 6 0 0 0 38 73 1 1 0 0 0 53 54 1 0 0 0 0 38 74 1 6 0 0 0 30 31 2 0 0 0 0 73 75 1 0 0 0 0 40 82 2 0 0 0 0 75 76 1 0 0 0 0 30 32 1 0 0 0 0 75 77 2 0 0 0 0 49 78 1 6 0 0 0 36 33 1 6 0 0 0 50 79 1 0 0 0 0 39 37 1 0 0 0 0 42 80 1 0 0 0 0 37 81 1 0 0 0 0 22 19 1 0 0 0 0 21 19 1 0 0 0 0 20 19 1 0 0 0 0 19 82 1 0 0 0 0 19 1 1 0 0 0 0 S SKP 7 ID BMCCPPCB0005 NAME (2R,3R,4S,5R) -2- (6-Aminopurin-9-yl) -5-methanidyloxolane-3,4-diol; 3- [(1R,2S,3S,4Z,7S,8S,9Z,13S,14Z,17R,18R) -2,7-bis(2-amino-2-oxoethyl) -8,13,17-tris(2-carboxyethyl) -18- (carboxymethyl) -1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-21-id-3-yl] propanoic acid; cobalt(3+) FORMULA C55H73CoN11O15 EXACTMASS 1186.4619 AVERAGEMASS 1187.1664 SMILES O[C@H]([C@H](O)1)[C@H](n(c%11%10)cnc%10c(ncn%11)N)O[C@@H]1C[Co+2](N7=8)(N5=6)(N34)N(C2=9)=C(C(=C3[C@@]([C@@H](CC(O)=O)C([C@]5(C)[C@]([C@@H](C(C(=C7[C@@](CC(N)=O)(C)[C@H](CCC(O)=O)C(C9)8)C)6)CCC(O)=O)(C)CC(N)=O)4)(C)CCC(O)=O)C)[C@H](C2(C)C)CCC(=O)O KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C06506 M END