Mol:BMCCPPCB0012
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 91102 0 0 1 0 0 0 0 0999 V2000 1.1129 2.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 -6.5688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9177 -5.7947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7296 -5.7841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9865 -6.5539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4310 -5.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 -4.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3887 -4.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3887 -3.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 -3.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9809 -4.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9787 -3.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7338 -3.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 -4.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0910 -3.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0910 -4.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3745 -6.9682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 2.4544 0.0000 Co 0 1 0 0 0 0 0 0 0 0 0 0 1.2312 3.2657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 3.2942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5658 1.5282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1601 4.4862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1458 5.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8554 5.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7547 0.9087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7862 0.3441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8692 -0.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6192 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6986 -1.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4584 -1.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 -2.1122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 -0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8903 -0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8944 -1.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 0.3329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3909 0.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7533 3.9061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0387 1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0661 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4294 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3244 0.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 2.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 3.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3879 3.9423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7747 4.4850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0582 4.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 4.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3785 3.1615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3244 4.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3784 1.6470 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7715 5.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2138 3.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 4.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4419 4.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8560 5.3848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8653 3.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4814 5.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4783 6.5623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1991 5.3228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8466 6.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5536 6.9682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 6.9529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1851 1.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9721 4.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6078 -2.1452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 -2.1523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6557 0.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9475 0.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7579 0.0143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 -0.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5744 3.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 4.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9873 4.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8061 4.6299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 5.3314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1840 2.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3196 5.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3196 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6954 0.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 1.5474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 -2.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3474 -3.4306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3472 -4.2826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1062 -4.7209 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.8653 -4.2831 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.7249 -5.3398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2098 -3.2031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1981 -5.1242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8132 -6.8306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 17 1 4 0 0 0 2 3 1 0 0 0 0 11 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 4 0 0 0 11 12 2 0 0 0 0 12 89 1 0 0 0 0 89 13 2 0 0 0 0 13 14 1 0 0 0 0 14 11 1 0 0 0 0 5 17 1 0 0 0 0 9 15 1 0 0 0 0 8 16 1 0 0 0 0 53 54 1 0 0 0 0 36 26 1 0 0 0 0 54 55 1 0 0 0 0 26 39 1 0 0 0 0 54 56 2 0 0 0 0 81 38 1 0 0 0 0 51 57 1 0 0 0 0 50 25 1 4 0 0 0 57 58 1 0 0 0 0 23 24 1 0 0 0 0 57 59 2 0 0 0 0 32 33 1 0 0 0 0 24 60 1 0 0 0 0 21 40 1 0 0 0 0 60 61 1 0 0 0 0 40 35 1 0 0 0 0 60 62 2 0 0 0 0 35 25 1 0 0 0 0 50 21 1 0 0 0 0 40 41 2 0 0 0 0 41 39 1 0 0 0 0 36 63 1 0 0 0 0 33 34 1 0 0 0 0 38 42 2 0 0 0 0 42 43 1 0 0 0 0 46 19 1 0 0 0 0 45 64 1 4 0 0 0 22 23 1 4 0 0 0 34 65 1 0 0 0 0 43 44 1 0 0 0 0 34 66 2 0 0 0 0 44 45 1 0 0 0 0 25 67 1 4 0 0 0 45 46 1 0 0 0 0 67 68 1 0 0 0 0 19 43 2 0 0 0 0 68 69 1 0 0 0 0 37 48 1 0 0 0 0 68 70 2 0 0 0 0 26 27 1 4 0 0 0 20 47 2 0 0 0 0 47 22 1 0 0 0 0 22 37 1 0 0 0 0 48 20 1 0 0 0 0 47 49 1 0 0 0 0 49 46 2 0 0 0 0 35 71 1 4 0 0 0 48 50 1 0 0 0 0 27 28 1 0 0 0 0 45 51 1 0 0 0 0 28 29 1 0 0 0 0 44 52 1 4 0 0 0 37 72 1 0 0 0 0 52 53 1 0 0 0 0 37 73 1 4 0 0 0 29 30 2 0 0 0 0 72 74 1 0 0 0 0 39 81 2 0 0 0 0 74 75 1 0 0 0 0 29 31 1 0 0 0 0 74 76 2 0 0 0 0 48 77 1 4 0 0 0 35 32 1 0 0 0 0 49 78 1 0 0 0 0 38 36 1 0 0 0 0 41 79 1 0 0 0 0 36 80 1 0 0 0 0 21 18 1 0 0 0 0 20 18 1 0 0 0 0 19 18 1 0 0 0 0 18 81 1 0 0 0 0 18 1 1 0 0 0 0 65 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 4 0 0 0 84 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 2 0 0 0 0 18 89 1 0 0 0 0 4 90 1 4 0 0 0 86 90 1 0 0 0 0 14 2 1 0 0 0 0 5 91 1 4 0 0 0 S SKP 7 ID BMCCPPCB0012 NAME Cob(III)alamin FORMULA C62H89CoN13O14P EXACTMASS 1329.5721 AVERAGEMASS 1330.3562 SMILES C(N3=1)(=C(C)9)[C@](CC(=O)N)([C@H](CCC(N)=O)C1C=C(N=24)C(C)(C)[C@H](CCC(N)=O)C2C(=C([C@@]8(C)%12)N(C%11[C@H](CC(N)=O)%12)[Co+3]34(C)(N([C@@]%11(C)%10)=C9[C@@H](CCC(N)=O)[C@@]%10(C)CC(=O)N)n(c6)c(c5n6[C@H]([C@H]7O)O[C@H]([C@@H]7OP(O[C@H](C)CNC(=O)CC8)([O-1])=O)O)cc(C)c(c5)C)C)C KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05776 M END
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