Mrv1652305171818062D 110124 0 0 1 0 999 V2000 0.2847 3.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1654 2.9976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5048 2.5166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0023 3.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 3.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 4.7047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3212 3.8891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 1.7305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4032 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5281 0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 1.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 2.9616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6968 1.8883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0455 2.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8655 2.8503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7212 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1966 3.6059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0166 3.6970 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 4.3306 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7392 4.5486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3477 4.4526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1677 4.5436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5760 5.2605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3030 6.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5106 6.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3839 5.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4750 4.2737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7233 3.9338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4005 3.1540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3072 3.8479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9436 4.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 3.6131 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.0909 2.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6393 3.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3798 4.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2019 4.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5718 4.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5697 5.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0234 3.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2829 3.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 2.9728 0.0000 Co 0 7 0 0 0 0 0 0 0 0 0 0 0.4677 2.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 1.9756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6884 1.2579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 1.4231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5893 2.2429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5360 2.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8383 2.5844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1530 3.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1054 0.8663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 0.3138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 -0.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8435 -1.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5945 -1.4576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 -1.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4213 -1.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 -0.4332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8300 2.5088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5705 1.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3198 0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 0.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1257 0.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5424 1.5067 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.3483 1.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0206 2.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1117 2.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 3.3145 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.4510 4.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 4.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6536 5.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 4.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4767 3.9386 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6517 3.9434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0525 4.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4013 4.7295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3381 5.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2795 5.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0067 6.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8926 6.0577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 6.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 5.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1957 6.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 6.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5568 7.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 8.3984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7983 8.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2590 4.3012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0664 5.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9595 4.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4260 5.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3187 6.5417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2630 5.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6673 3.5843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4893 3.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1274 2.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0020 2.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4826 1.9987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5621 3.3516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4298 0.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 -0.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2789 0.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6741 0.1784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6523 -0.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8365 -1.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4025 -2.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5713 -2.4256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8229 -3.0752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 23 22 1 6 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 23 29 1 0 0 0 0 29 30 1 6 0 0 0 28 31 1 6 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 31 41 1 0 0 0 0 34 41 1 0 0 0 0 33 42 1 0 0 0 0 42 43 1 0 0 0 0 44 43 1 6 0 0 0 44 45 1 0 0 0 0 46 45 1 0 0 0 0 47 46 1 0 0 0 0 47 48 1 1 0 0 0 47 49 1 0 0 0 0 49 44 1 0 0 0 0 49 50 1 1 0 0 0 46 51 1 6 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 51 60 1 0 0 0 0 54 60 1 0 0 0 0 42 61 1 0 0 0 0 2 61 1 0 0 0 0 61 62 1 0 0 0 0 8 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 65 66 2 0 0 0 0 42 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 42 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 74 75 2 0 0 0 0 42 75 1 0 0 0 0 76 75 1 0 0 0 0 2 76 1 0 0 0 0 76 77 1 1 0 0 0 76 78 1 0 0 0 0 78 79 1 1 0 0 0 78 80 1 6 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 2 0 0 0 0 78 84 1 0 0 0 0 84 74 1 0 0 0 0 84 85 1 1 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 2 0 0 0 0 90 71 1 0 0 0 0 90 91 1 1 0 0 0 90 92 1 6 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 93 95 2 0 0 0 0 90 96 1 0 0 0 0 96 69 1 0 0 0 0 96 97 1 1 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 99101 2 0 0 0 0 67102 1 0 0 0 0 102103 1 0 0 0 0 102104 1 0 0 0 0 105102 1 0 0 0 0 105 65 1 0 0 0 0 105106 1 1 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 108110 2 0 0 0 0 M CHG 6 20 -1 33 1 42 -3 66 1 70 1 75 1 M END > T3D0672 > t3db > [C@H]1(C[Co-3]2345[N+]6=C7C(C)=C8N2[C@]([H])([C@H](CC(=O)N)[C@]8(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]2[C@@H](CO)O[C@H](N8C=[N+]3C3=CC(C)=C(C)C=C83)[C@@H]2O)C)[C@@]2(C)[C@@](CC(=O)N)([C@H](CCC(=O)N)C(C(C)=C3[N+]4=C(C=C6C([C@@H]7CCC(=O)N)(C)C)[C@@H](CCC(=O)N)[C@@]3(CC(=O)N)C)=[N+]52)C)O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@H](O)[C@@H]1O > InChI=1S/C62H90N13O14P.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1 > ZIHHMGTYZOSFRC-OUCXYWSSSA-L > C72H100CoN18O17P > 1579.5818 > 1578.65834557 > 20 > 209 > 156.6699379932075 > 0 > 12 > 0 > 0 > (10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-1-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-46-hydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2lambda5,9,19,26,43lambda5,44lambda5,45lambda5-heptaaza-15lambda5-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-2,43,44,45-tetrakis(ylium)-1,1,1-triuid-15-olate > -14.52923067663249 > 1 > 15 > 0 > 12.228141104743376 > 1.813329045543417 > 3.9247140846726385 > 536.3099999999998 > 397.8517 > 19 > 0 > (10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-1-{[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-46-hydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2lambda5,9,19,26,43lambda5,44lambda5,45lambda5-heptaaza-15lambda5-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-2,43,44,45-tetrakis(ylium)-1,1,1-triuid-15-olate > 0 > T3D0672 > Adenosylcobalamin > 13870-90-1 > (5'-Deoxy-5'-adenosyl)cobamide coenzyme; 5'-Deoxy-5'-adenosyl vitamin B12; 5'-Deoxy-5'-adenosylcobalamin; Adenosylcobalamin 5'-phosphate; Calomide; Cobalamin coenzyme; Cobamamide; Cobamamide 5'-phosphate; Cobamide coenzyme; Coenzyme B12; Deoxyadenosylcobalamin; Dibencozide; Funacomide; Vitamin B12 coenzyme; Vitamin B12 coenzymes > Organic Compound; Aromatic Hydrocarbon; Cobalt Compound; Organometallic; Pollutant; Food Toxin; Metabolite; Natural Compound $$$$