Mrv1572004261605182D 111116 0 0 0 0 999 V2000 8.0255 8.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 7.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9922 0.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3747 0.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2975 -3.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9954 -0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8420 -0.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9018 -1.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9435 -1.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8108 -3.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 -3.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8347 -0.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7641 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 -4.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5758 -0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1506 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3992 -5.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4166 -0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3728 6.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7723 6.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 -2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9248 0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2627 -2.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6042 -4.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6666 1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4724 4.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0547 4.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7990 7.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9987 7.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4835 1.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 0.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8184 -2.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1502 -0.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2021 -0.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4507 -3.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 -1.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3753 -0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1463 5.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3460 5.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2955 4.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2257 0.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2602 -0.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9750 -1.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7857 -5.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3402 -2.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0377 -2.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8753 -4.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8939 0.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8133 -2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5337 3.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7335 3.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6204 -0.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3271 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8507 -1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5903 4.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0251 -0.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1204 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6339 -3.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 -2.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2037 0.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4130 -0.8718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 -6.5856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -1.4357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1800 -3.6736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1761 -4.3868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 0.7380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5843 5.1671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8666 -1.3072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5265 1.1817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 -1.2115 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -2.2205 -2.4147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2895 4.8427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1099 4.8779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0013 -0.7447 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.3615 -2.2998 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.6101 -5.9163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 -2.8218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6703 -2.3314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8455 -5.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 1.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1663 3.0521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4927 3.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7242 1.6832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8250 4.7129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7916 2.3843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4253 2.6158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6085 2.5001 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.4713 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7568 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8990 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8990 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1858 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6134 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0424 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1845 -1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6134 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9003 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1858 1.7531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8990 -0.7219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3279 0.9281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0424 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1845 -2.7844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4700 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3279 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6147 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9003 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8990 1.7531 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.7424 -1.1072 0.0000 Co 0 0 0 0 0 0 0 0 0 0 0 0 15 12 1 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 19 18 1 0 0 0 0 29 1 1 0 0 0 0 29 20 2 0 0 0 0 30 2 1 0 0 0 0 30 21 2 0 0 0 0 30 29 1 0 0 0 0 31 3 1 0 0 0 0 31 26 1 0 0 0 0 32 4 1 0 0 0 0 33 5 1 4 0 0 0 34 12 1 0 0 0 0 35 13 1 0 0 0 0 36 14 1 0 0 0 0 37 22 1 0 0 0 0 23 38 1 4 0 0 0 38 34 1 0 0 0 0 39 20 1 0 0 0 0 40 21 1 0 0 0 0 40 39 2 0 0 0 0 41 27 1 0 0 0 0 42 23 2 0 0 0 0 43 15 1 0 0 0 0 44 16 1 0 0 0 0 45 17 1 0 0 0 0 46 22 1 0 0 0 0 47 24 1 0 0 0 0 48 25 1 0 0 0 0 49 18 1 0 0 0 0 50 32 1 0 0 0 0 50 35 1 0 0 0 0 51 33 1 0 0 0 0 51 36 1 0 0 0 0 53 41 1 0 0 0 0 53 52 1 0 0 0 0 54 32 2 0 0 0 0 55 33 2 0 0 0 0 56 37 1 0 0 0 0 57 52 1 0 0 0 0 58 6 1 0 0 0 0 58 7 1 0 0 0 0 58 35 1 0 0 0 0 58 42 1 0 0 0 0 59 8 1 0 0 0 0 59 19 1 0 0 0 0 59 37 1 0 0 0 0 59 54 1 0 0 0 0 60 9 1 0 0 0 0 60 24 1 0 0 0 0 60 34 1 0 0 0 0 60 55 1 0 0 0 0 61 10 1 0 0 0 0 61 25 1 0 0 0 0 61 36 1 0 0 0 0 62 11 1 0 0 0 0 62 56 1 0 0 0 0 62 61 1 0 0 0 0 63 43 2 0 0 0 0 64 44 2 0 0 0 0 65 45 2 0 0 0 0 66 46 2 0 0 0 0 67 47 2 0 0 0 0 68 48 2 0 0 0 0 69 26 1 4 0 0 0 69 49 2 0 0 0 0 70 28 2 0 0 0 0 70 39 1 0 0 0 0 71 38 2 0 0 0 0 71 55 1 0 0 0 0 72 42 1 0 0 0 0 72 50 2 0 0 0 0 73 54 1 0 0 0 0 73 56 1 0 0 0 0 74 51 2 0 0 0 0 74 62 1 0 0 0 0 75 28 1 0 0 0 0 75 40 1 0 0 0 0 75 57 1 0 0 0 0 76 27 1 0 0 0 0 77 43 1 0 0 0 0 78 44 1 0 0 0 0 79 45 1 0 0 0 0 80 46 1 0 0 0 0 81 47 1 0 0 0 0 82 48 1 0 0 0 0 83 49 1 0 0 0 0 84 52 1 0 0 0 0 87 41 1 0 0 0 0 87 57 1 0 0 0 0 88 31 1 0 0 0 0 89 53 1 0 0 0 0 90 85 1 0 0 0 0 90 86 2 0 0 0 0 90 88 1 0 0 0 0 90 89 1 0 0 0 0 92 91 1 0 0 0 0 95 91 1 0 0 0 0 96 94 1 0 0 0 0 97 92 1 0 0 0 0 98 93 1 0 0 0 0 99 96 1 0 0 0 0 100 95 1 0 0 0 0 101 95 1 0 0 0 0 102 93 1 4 0 0 0 102 99 2 0 0 0 0 103 96 1 4 0 0 0 103 97 2 0 0 0 0 104 97 1 0 0 0 0 105 98 2 0 0 0 0 106 98 1 0 0 0 0 107 99 1 0 0 0 0 108100 2 0 0 0 0 109100 1 0 0 0 0 110 94 1 0 0 0 0 M CHG 4 73 -1 77 -1 78 -1 111 5 M END > CHEM035367 > chemdb > [Co+5].NC(CCC(O)=NC(CS)C(O)=NCC(O)=O)C(O)=O.CC(CN=C(O)CCC1(C)C(CC(O)=N)C2[N-]\C1=C(C)/C1=NC(=CC3=NC(=C(C)C4=NC2(C)C(C)(CC(O)=N)C4CCC(O)=N)C(C)(CC(O)=N)C3CCC([O-])=N)C(C)(C)C1CCC([O-])=N)OP(O)(=O)OC1C(CO)OC(C1O)N1C=NC2=C1C=C(C)C(C)=C2 > InChI=1S/C62H89N13O14P.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,(H14-,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-1;;+5/p-2 > HOLPANUWQCWPBW-UHFFFAOYSA-L > C72H104CoN16O20PS > 1635.68 > 1634.63921 > 24 > 215 > 132.29759961550985 > 0 > 14 > 2 > 0 > λ⁵-cobalt(5+) ion 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)butanoic acid 9,14-bis(2-carboximidatoethyl)-18-[2-({2-[({[5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]propyl}-C-hydroxycarbonimidoyl)ethyl]-4-[2-(C-hydroxycarbonimidoyl)ethyl]-3,8,19-tris[(C-hydroxycarbonimidoyl)methyl]-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-ide > 3.89 > 4.703073024000004 > -4.89 > 1 > 8 > 2 > 4.941414227594829 > 1.8110669515734559 > 472.3100000000001 > 419.0825999999997 > 35 > 0 > 1.95e-02 g/l > λ⁵-cobalt(5+) ion 2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-sulfanylethyl]-C-hydroxycarbonimidoyl}butanoic acid 9,14-bis(2-carboximidatoethyl)-18-(2-{[2-({[5-(5,6-dimethyl-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy(hydroxy)phosphoryl}oxy)propyl]-C-hydroxycarbonimidoyl}ethyl)-4-[2-(C-hydroxycarbonimidoyl)ethyl]-3,8,19-tris(C-hydroxycarbonimidoylmethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-ide > 0 > Glutathionylcobalamin > 129128-04-7 $$$$