Mol:BMCCPPBL0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 63 67 0 0 1 0 0 0 0 0999 V2000 6.8290 2.5467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8509 3.2573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8727 2.5467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2464 1.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0419 -0.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -1.5959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2464 -2.4944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3509 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3290 -2.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3072 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4117 -2.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2207 -1.5959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6162 -0.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7207 0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4117 1.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7853 2.5467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8072 3.2573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8290 2.5467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9155 2.1399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5419 -1.4148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1162 -1.4148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7426 2.1399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6381 3.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4387 4.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2631 4.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6698 4.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9217 2.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 3.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 4.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9428 0.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 -1.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0385 -3.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7816 -4.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5737 -5.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0050 -3.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1549 -3.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2153 -1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6220 -2.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6165 -2.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7153 0.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7364 2.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3731 3.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3676 3.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9554 4.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8072 4.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6732 4.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 -0.9778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6644 5.0844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2043 -1.9094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0232 -3.6320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6226 -5.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3168 -5.7889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0196 3.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 5.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5487 4.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9499 3.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5392 4.2573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6732 5.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0821 5.7889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36 37 1 0 0 0 0 12 13 1 0 0 0 0 37 54 1 0 0 0 0 13 14 1 0 0 0 0 37 55 2 0 0 0 0 22 11 1 0 0 0 0 33 34 1 0 0 0 0 18 19 1 0 0 0 0 34 50 1 0 0 0 0 28 29 1 0 0 0 0 34 56 2 0 0 0 0 45 46 1 0 0 0 0 29 30 1 0 0 0 0 23 16 1 0 0 0 0 30 57 1 0 0 0 0 17 16 1 0 0 0 0 30 58 2 0 0 0 0 17 18 1 0 0 0 0 19 23 1 1 0 0 0 16 15 2 0 0 0 0 15 14 1 0 0 0 0 12 38 1 0 0 0 0 46 47 1 0 0 0 0 11 10 2 0 0 0 0 10 9 1 0 0 0 0 6 21 1 0 0 0 0 7 32 1 1 0 0 0 3 28 1 1 0 0 0 47 59 1 0 0 0 0 9 8 1 0 0 0 0 47 60 2 0 0 0 0 8 7 1 0 0 0 0 18 48 1 6 0 0 0 7 6 1 0 0 0 0 48 49 1 0 0 0 0 21 9 2 0 0 0 0 49 61 1 0 0 0 0 2 1 1 0 0 0 0 49 62 2 0 0 0 0 13 40 1 1 0 0 0 20 4 2 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 1 20 1 6 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 17 44 1 6 0 0 0 1 19 1 0 0 0 0 40 41 1 0 0 0 0 7 33 1 6 0 0 0 41 42 1 0 0 0 0 8 35 1 1 0 0 0 2 26 1 6 0 0 0 35 36 1 0 0 0 0 2 25 1 1 0 0 0 42 52 2 0 0 0 0 26 27 1 0 0 0 0 14 22 2 0 0 0 0 27 51 1 0 0 0 0 42 53 1 0 0 0 0 27 63 2 0 0 0 0 1 24 1 1 0 0 0 17 45 1 1 0 0 0 5 31 1 0 0 0 0 11 12 1 0 0 0 0 15 43 1 0 0 0 0 12 39 1 0 0 0 0 S SKP 7 ID BMCCPPBL0004 NAME 3- [(1R,2S,3S,5Z,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-3,8,13,18,19,22-hexahydrocorrin-3-yl] propanoic acid CAS_RN 73367-51-8 FORMULA C45H62N6O12 EXACTMASS 878.4425 AVERAGEMASS 879.007 SMILES C(CC[C@@H]([C@](C)3CC(=O)N)C(=N2)C=C(C5(C)C)N=C([C@H]5CCC(O)=O)C(C)=C([C@@](C)(CCC(O)=O)4)N[C@H]([C@@H]4CC(O)=O)[C@@](C)(N=1)[C@](CC(N)=O)([C@@H](C(C(=C23)C)1)CCC(O)=O)C)(O)=O KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C06503 M END