Mrv1652305221920062D 92 97 0 0 0 0 999 V2000 9.3230 3.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8816 1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4852 0.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4080 -3.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 -0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9525 0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7912 -1.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0540 -1.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 -3.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8455 -2.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3439 6.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5695 4.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9452 -0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 -0.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 -4.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2864 5.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6863 -0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2611 -1.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -4.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1229 0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3061 -0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2273 3.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4294 -2.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0353 0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3733 -2.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 -4.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5561 1.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3619 4.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2355 5.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0399 3.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 1.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0935 0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9290 -2.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2607 -0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3126 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5613 -3.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1444 -1.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4858 -0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4738 5.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9442 4.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1849 4.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3362 0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3708 -0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0856 -1.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8962 -5.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 -2.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1482 -2.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9858 -4.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4311 0.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0045 0.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9238 -2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4232 3.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 3.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7309 -0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4377 -1.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 -1.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4798 4.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1357 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -0.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2310 -1.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7445 -3.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1119 -0.5603 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -3.5236 -0.6873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7207 -5.7318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4561 -1.2513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2905 -3.4891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 -4.2023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2479 0.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9771 -1.1227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 1.3662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 -1.0270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 -2.2303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0358 6.0507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1789 5.0272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 5.0624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3142 0.6253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 -2.1153 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4582 -6.4012 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8035 -2.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7808 -2.1469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9561 -5.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9224 1.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0558 3.2366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3822 3.5014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6137 1.8677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7145 4.8973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6811 2.5688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3148 2.8003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4979 2.6845 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.8530 -0.9228 0.0000 Co 0 1 0 0 0 0 0 0 0 0 0 0 11.9266 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16 12 2 0 0 0 0 17 13 1 0 0 0 0 18 14 1 0 0 0 0 19 15 1 0 0 0 0 21 20 1 0 0 0 0 30 1 1 0 0 0 0 30 12 1 0 0 0 0 30 22 2 0 0 0 0 31 2 1 0 0 0 0 31 27 1 0 0 0 0 32 3 1 4 0 0 0 33 4 1 4 0 0 0 34 13 1 0 0 0 0 35 14 1 0 0 0 0 36 15 1 0 0 0 0 37 23 1 0 0 0 0 38 24 2 0 0 0 0 38 34 1 0 0 0 0 39 16 1 0 0 0 0 40 22 1 0 0 0 0 40 39 2 0 0 0 0 41 28 1 0 0 0 0 24 42 1 4 0 0 0 43 17 1 0 0 0 0 44 18 1 0 0 0 0 45 19 1 0 0 0 0 46 23 1 0 0 0 0 47 25 1 0 0 0 0 48 26 1 0 0 0 0 49 20 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 5 1 0 0 0 0 58 6 1 0 0 0 0 58 35 1 0 0 0 0 58 42 1 0 0 0 0 59 7 1 0 0 0 0 59 21 1 0 0 0 0 59 37 1 0 0 0 0 59 54 1 0 0 0 0 60 8 1 0 0 0 0 60 25 1 0 0 0 0 60 34 1 0 0 0 0 60 55 1 0 0 0 0 61 9 1 0 0 0 0 61 26 1 0 0 0 0 61 36 1 0 0 0 0 62 10 1 0 0 0 0 62 56 1 0 0 0 0 62 61 1 0 0 0 0 63 43 1 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 27 1 4 0 0 0 69 49 2 0 0 0 0 70 38 1 0 0 0 0 70 55 2 0 0 0 0 71 42 2 0 0 0 0 71 50 1 0 0 0 0 72 54 2 0 0 0 0 72 56 1 0 0 0 0 73 51 1 0 0 0 0 73 62 1 0 0 0 0 74 11 2 0 0 0 0 74 29 2 0 0 0 0 74 39 1 0 0 0 0 75 29 1 0 0 0 0 75 40 1 0 0 0 0 75 57 1 0 0 0 0 76 28 1 0 0 0 0 77 43 2 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 M CHG 4 63 -1 78 -1 79 -1 91 3 M END > FDB003166 > foodb > O.[Co+3].CC(CN=C(O)CCC1(C)C(CC(O)=N)C2N=C1C(C)=C1N=C(C=C3N=C(C(C)=C4NC2(C)C(C)(CC(O)=N)C4CCC([O-])=N)C(C)(CC(O)=N)C3CCC([NH-])=O)C(C)(C)C1CCC([O-])=N)OP(O)(=O)OC1C(O)C(OC1CO)N1C=[N](=C)C2=C1C=C(C)C=C2 > InChI=1S/C62H90N13O14P.Co.H2O/c1-30-12-16-39-40(22-30)75(29-74(39)11)57-52(84)53(41(28-76)87-57)89-90(85,86)88-31(2)27-69-49(83)20-21-59(7)37(23-46(66)80)56-62(10)61(9,26-48(68)82)36(15-19-45(65)79)51(73-62)33(4)55-60(8,25-47(67)81)34(13-17-43(63)77)38(70-55)24-42-58(5,6)35(14-18-44(64)78)50(71-42)32(3)54(59)72-56;;/h12,16,22,24,29,31,34-37,41,52-53,56-57,76,84H,11,13-15,17-21,23,25-28H2,1-10H3,(H15,63,64,65,66,67,68,69,70,71,72,73,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-3 > OHTROZZULXOIDW-UHFFFAOYSA-K > C62H89CoN13O15P > 1346.3551 > 1345.567070949 > 0 > 181 > 133.73629403885573 > 0 > 0 > 0 > 0 > cobalt(3+) ion 3-[13-(3-azanidyl-3-oxopropyl)-4-{2-[(2-{[hydroxy({[4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-1-methylidene-3H-1lambda5,3-benzodiazol-3-yl)oxolan-3-yl]oxy})phosphoryl]oxy}propyl)-C-hydroxycarbonimidoyl]ethyl}-18-[2-(C-hydroxycarbonimidoyl)ethyl]-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanecarboximidate hydrate > 2.91 > -4.42 > 1 > 8 > 0 > 465.4300000000002 > 419.9659999999997 > 26 > 0 > 5.48e-02 g/l > cobalt(3+) ion 3-[13-(3-azanidyl-3-oxopropyl)-4-{2-[(2-{[hydroxy([4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-1-methylidene-1lambda5,3-benzodiazol-3-yl)oxolan-3-yl]oxy)phosphoryl]oxy}propyl)-C-hydroxycarbonimidoyl]ethyl}-18-[2-(C-hydroxycarbonimidoyl)ethyl]-3,14,19-tris(C-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanecarboximidate hydrate > 0 > FDB003166 > Hydroxycobalamin $$$$