Mrv1572004201619432D 106110 0 0 0 0 999 V2000 6.5429 8.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9424 7.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 1.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8572 0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7800 -3.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4779 -0.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3245 -0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 -1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4260 -1.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2933 -3.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2175 -3.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3172 -0.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2466 -0.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3197 -4.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0583 -0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6331 -1.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 -5.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 -0.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 -0.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8902 6.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2897 6.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9425 -2.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4073 0.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7452 -2.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0867 -4.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 1.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9898 4.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5721 4.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3164 7.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 7.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 1.7140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4654 0.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3009 -2.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6327 -0.8457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6846 -0.0181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9332 -3.6346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5163 -1.7417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8578 -0.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6637 5.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8634 5.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8129 4.1752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7082 0.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7428 -0.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4575 -1.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 -5.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1423 -2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5202 -2.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3578 -4.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 0.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3764 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2958 -2.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0511 3.6766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2509 3.4761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1029 -0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8096 -1.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3332 -1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1077 4.4996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5076 0.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -0.9291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6029 -1.6702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1164 -3.5188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9741 -2.7062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6862 0.5358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8955 -0.7768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8302 -6.4906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 -1.3407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6625 -3.5785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -4.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8759 0.8329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1017 5.2621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3491 -1.2122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0090 1.2766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6957 -1.1164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7030 -2.3197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 4.9376 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6273 4.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4838 -0.6497 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.8440 -2.2048 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.0926 -5.8212 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4314 -2.7268 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.1528 -2.2363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 -5.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4495 1.3666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6837 3.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 3.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2416 1.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3424 4.8078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9427 2.7108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1259 2.5950 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.2249 0.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8124 0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2249 -0.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9874 0.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2249 -1.0122 0.0000 Co 0 1 0 0 0 0 0 0 0 0 0 0 -1.3235 -8.1406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 0.9487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5331 -0.0268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8628 0.0546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7581 -3.6211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -2.5221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 3.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 2.8725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 4.2413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 -1.7785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8154 4.0756 0.0000 H 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 6 0 0 0 31 26 1 0 0 0 0 32 4 1 4 0 0 0 33 5 1 4 0 0 0 34 12 1 6 0 0 0 35 13 1 1 0 0 0 36 14 1 6 0 0 0 37 22 1 1 0 0 0 38 23 2 0 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 1 0 0 0 23 42 1 4 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 2 0 0 0 0 50 35 1 0 0 0 0 51 33 2 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 1 0 0 0 0 55 33 1 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 1 0 0 0 59 19 1 6 0 0 0 59 37 1 0 0 0 0 59 54 1 0 0 0 0 60 9 1 6 0 0 0 60 24 1 1 0 0 0 60 34 1 0 0 0 0 60 55 1 0 0 0 0 61 10 1 6 0 0 0 61 25 1 1 0 0 0 61 36 1 0 0 0 0 62 11 1 6 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 1 0 0 0 0 70 39 1 0 0 0 0 71 38 1 0 0 0 0 71 55 2 0 0 0 0 72 42 2 0 0 0 0 72 50 1 0 0 0 0 73 54 2 0 0 0 0 73 56 1 0 0 0 0 74 51 1 0 0 0 0 74 62 1 0 0 0 0 75 28 2 0 0 0 0 75 40 1 0 0 0 0 57 75 1 6 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 52 84 1 6 0 0 0 87 41 1 0 0 0 0 87 57 1 0 0 0 0 88 31 1 0 0 0 0 53 89 1 1 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 93 92 2 0 0 0 0 94 92 1 0 0 0 0 31 97 1 1 0 0 0 34 98 1 1 0 0 0 35 99 1 6 0 0 0 36100 1 1 0 0 0 37101 1 6 0 0 0 41102 1 6 0 0 0 52103 1 1 0 0 0 53104 1 1 0 0 0 105 56 1 0 0 0 0 57106 1 1 0 0 0 M CHG 6 75 1 77 -1 78 -1 79 -1 80 -1 95 3 M END > DBSALT001895 > drugbank > O.[Co+3].CC(O)=O.[H][C@@](C)(CN=C(O)CC[C@@]1(C)C2=NC([H])([C@]1([H])CC([O-])=N)[C@]1(C)NC(=C(C)C3=NC(=CC4=NC(=C2C)[C@@]([H])(CCC([O-])=N)C4(C)C)[C@@]([H])(CCC([O-])=N)[C@]3(C)CC(O)=N)[C@@]([H])(CCC([O-])=N)[C@]1(C)CC(O)=N)OP(O)(=O)O[C@]1([H])[C@@]([H])(CO)O[C@]([H])([N+]2=CNC3=C2C=C(C)C(C)=C3)[C@]1([H])O > InChI=1S/C62H90N13O14P.C2H4O2.Co.H2O/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;1-2(3)4;;/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);1H3,(H,3,4);;1H2/q;;+3;/p-3/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;;/m1.../s1 > XVRCTDQUXAWPBW-FBTIOKFQSA-K > C64H93CoN13O17P > 1406.429 > 1405.588195 > 23 > 189 > 132.43032493951438 > 0 > 14 > 0 > 0 > cobalt(3+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy({[(2R)-1-({1-hydroxy-3-[(1R,3R,4R,8S,13S,14S,18S,19S)-8,13,18-tris(2-carboximidatoethyl)-3-(carboximidatomethyl)-14,19-bis[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-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-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-3H-1λ⁵,3-benzodiazol-1-ylium acetic acid hydrate > 3.05 > 1.1086597925282549 > -4.74 > 1 > 8 > 2 > 4.944610527293002 > 1.8091777127095998 > 482.6200000000001 > 441.38789999999966 > 26 > 0 > 2.73e-02 g/l > cobalt(3+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy([(2R)-1-({1-hydroxy-3-[(1R,3R,4R,8S,13S,14S,18S,19S)-8,13,18-tris(2-carboximidatoethyl)-3-(carboximidatomethyl)-14,19-bis(C-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-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-4-yl]propylidene}amino)propan-2-yl]oxy)phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-3H-1λ⁵,3-benzodiazol-1-ylium acetic acid hydrate > 0 > DBSALT001895 > Hydroxocobalamin acetate > DB00200 > Hydroxocobalamin > 22465-48-1 > S535M27N3Q $$$$