Mrv1652306071802242D 111122 0 0 0 0 999 V2000 6.5150 -0.2136 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.1752 0.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7998 1.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6865 2.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5466 1.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2935 1.8353 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.7745 1.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2397 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7202 -0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1100 -1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8347 -1.6204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3952 -1.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4246 0.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5661 0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7908 0.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0992 -0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8911 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5814 -0.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3638 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7402 0.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5122 0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0626 -0.1510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3984 -0.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1007 -1.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4248 -2.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8236 -1.5970 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1477 -2.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2794 -1.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9397 -0.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2445 -0.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3900 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 1.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5786 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0278 1.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9687 2.3076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2047 1.5436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5346 -0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0802 -1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 -2.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6283 -1.7860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -2.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3313 -2.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1322 -3.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5117 -2.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1206 -2.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3915 -3.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4739 -4.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9991 -5.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8169 -5.2329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7985 -5.9661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4842 -0.2846 0.0000 Co 0 0 0 0 0 0 0 0 0 0 0 0 10.9444 0.5132 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.6126 1.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1907 1.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8404 2.6943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4893 3.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8452 3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6230 4.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9332 5.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3002 5.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7247 6.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0445 6.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1484 4.9728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0673 4.0065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0620 2.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7019 1.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7221 2.5923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2341 3.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2156 4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7710 4.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9117 4.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2998 -1.6597 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 19.5146 -1.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1749 -1.0465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3965 -0.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8213 -1.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1260 -1.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2716 -0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2057 0.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4051 1.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0568 -0.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4108 -1.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7589 -0.9563 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.3071 -0.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0436 -1.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3918 -0.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0899 -0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6766 -1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0247 -0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3094 -1.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4330 -1.9070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6576 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9424 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2905 -0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3108 -1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2711 0.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7568 1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2379 1.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6347 2.3701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6611 2.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1175 -0.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8071 -2.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7501 -0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7307 0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4065 0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1018 0.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1212 -0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4454 -0.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8157 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4597 1.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4010 -2.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 1 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 2 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 30 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 27 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 25 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 26 51 1 0 0 0 0 1 51 1 0 0 0 0 6 51 1 0 0 0 0 22 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 59 63 1 0 0 0 0 56 64 2 0 0 0 0 54 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 2 0 0 0 0 51 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 78 81 1 0 0 0 0 75 81 1 0 0 0 0 77 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 90 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 23 94 1 0 0 0 0 94 95 1 0 0 0 0 94 96 1 0 0 0 0 21 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 98100 2 0 0 0 0 83101 2 0 0 0 0 76102 1 0 0 0 0 74103 1 0 0 0 0 103104 2 0 0 0 0 104105 1 0 0 0 0 105106 2 0 0 0 0 106107 1 0 0 0 0 107108 2 0 0 0 0 72108 1 0 0 0 0 103108 1 0 0 0 0 106109 1 0 0 0 0 105110 1 0 0 0 0 24111 1 0 0 0 0 M CHG 4 1 1 6 1 26 1 72 1 M END > BMDB0002202 > bmdb > [N+]12=C3C(C(C)(C1=C(C1=[N+]4C(C(CC(N)=O)(C)C1CCC(N)=O)(C)C1N5C6=C(C7=[N+](C(=C3)C(C)(C)C7CCC(N)=O)[Co]245(SCC(NC(CCC(C(=O)O)N)=O)C(=O)NCC(O)=O)[N+]2=CN(C3C(C(C(CO)O3)OP(O)(OC(C)CNC(=O)CCC6(C)C1CC(N)=O)=O)O)C1=CC(=C(C=C21)C)C)C)C)CC(N)=O)CCC(N)=O > InChI=1S/C62H90N13O14P.C10H17N3O6S.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;11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/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);5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q;;+6/p-2 > FOQUEWKVEHDPMO-UHFFFAOYSA-L > C72H105CoN16O20PS > 1636.69 > 1635.645938 > 20 > 216 > 160.08987913665933 > 0 > 15 > 4 > 0 > 1-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-15,46-dihydroxy-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) > 0.24 > -18.77089942759035 > -5.41 > 1 > 12 > 2 > 1.92094582629047 > 1.2155691159530848 > 9.311307729659866 > 572.9900000000001 > 406.9171999999999 > 27 > 0 > 6.96e-03 g/l > 1-{[2-(4-amino-4-carboxybutanamido)-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-15,46-dihydroxy-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) > 0 > BMDB0002202 > Glutathionylcobalamin > Glutathionylcobalamin $$$$