Mrv1652306071800012D 83 90 0 0 0 0 999 V2000 -0.7084 1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6666 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0834 0.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6666 -0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -1.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 -1.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 0.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 0.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 -2.0379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4584 -2.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 -3.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 -4.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8873 -4.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.4620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4584 2.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 3.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 4.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 2.0454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 2.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -2.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1514 -3.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1511 -4.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8653 -4.5135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 -4.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 -1.4546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8458 1.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 2.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0833 2.1765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4379 2.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7236 3.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 4.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 4.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 2.0454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0208 1.4620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6458 0.7121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0833 -0.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 -0.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 -2.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 -2.0379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4708 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 2.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 2.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 -0.7046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4708 -0.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 1.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 1.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 2.8910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8874 2.8704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Co 0 3 0 0 0 0 0 0 0 0 0 0 2.7733 9.9638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 9.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8352 9.0077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 8.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5381 7.6099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7312 7.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 8.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 8.5661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 7.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 7.2966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 6.4716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3963 5.9866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 5.2020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1663 4.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 5.2020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9611 4.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7312 5.9866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5158 6.2416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4386 4.5204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 0.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 -4.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 -0.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 23 1 0 0 0 0 7 23 2 0 0 0 0 12 6 1 0 0 0 0 10 6 2 0 0 0 0 11 7 1 0 0 0 0 45 7 1 0 0 0 0 5 10 1 0 0 0 0 24 12 1 0 0 0 0 5 24 1 0 0 0 0 4 5 2 0 0 0 0 3 4 1 0 0 0 0 9 3 2 0 0 0 0 17 3 1 0 0 0 0 2 9 1 0 0 0 0 21 17 1 0 0 0 0 21 2 1 0 0 0 0 22 2 2 0 0 0 0 1 22 1 0 0 0 0 8 1 2 0 0 0 0 38 1 1 0 0 0 0 40 8 1 0 0 0 0 39 40 1 0 0 0 0 38 39 1 0 0 0 0 11 53 1 0 0 0 0 30 53 1 0 0 0 0 30 45 1 0 0 0 0 53 40 1 0 0 0 0 12 13 1 6 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 82 1 0 0 0 0 17 55 1 6 0 0 0 21 18 1 1 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 60 1 0 0 0 0 45 25 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 30 43 1 1 0 0 0 39 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 38 34 1 6 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 80 1 0 0 0 0 42 43 1 0 0 0 0 83 42 1 0 0 0 0 42 41 2 0 0 0 0 53 54 1 1 0 0 0 55 57 1 0 0 0 0 58 56 2 0 0 0 0 57 58 1 0 0 0 0 58 81 1 0 0 0 0 11 61 1 0 0 0 0 45 44 1 1 0 0 0 40 46 1 6 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 21 51 1 6 0 0 0 39 52 1 6 0 0 0 61 75 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 68 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 67 71 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 72 71 1 1 0 0 0 72 73 1 0 0 0 0 72 78 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 1 0 0 0 74 76 1 0 0 0 0 76 77 1 6 0 0 0 76 78 1 0 0 0 0 78 79 1 6 0 0 0 M CHG 1 61 1 M END > M2MDB004136 > M2MDB > [H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)/[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)\C(C)(C)[C@@H]1CCC(O)=O > InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 > OCNLJCZKGHKJGF-NQYRMHKHSA-M > C55H73CoN11O15 > 1187.166 > 1186.461960915 > 23 > 155 > 118.71640345565362 > 0 > 10 > 1 > 0 > {[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,18R,19R)-3,8-bis(carbamoylmethyl)-4,9,14,18-tetrakis(2-carboxyethyl)-19-(carboxymethyl)-2,3,6,8,13,13,16,18-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-20-yl]cobaltylium > 0.57 > -9.718613481485205 > -4.70 > 1 > 8 > -1 > 3.7079009940080287 > 3.3028201980075433 > 8.731980699372777 > 432.3100000000001 > 288.9778000000001 > 22 > 0 > 2.42e-02 g/l > {[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,18R,19R)-3,8-bis(carbamoylmethyl)-4,9,14,18-tetrakis(2-carboxyethyl)-19-(carboxymethyl)-2,3,6,8,13,13,16,18-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-20-yl]cobaltylium > 0 > ECMDB23739 > Adenosyl cobyrinate a,c diamide $$$$