Mrv1652305171804142D 60 67 0 0 0 0 999 V2000 -6.7516 -9.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8471 -8.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6045 -8.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1852 -8.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2807 -7.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6188 -7.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7144 -6.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4718 -6.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0525 -5.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1480 -5.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4861 -4.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 -3.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3391 -3.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9198 -3.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0153 -2.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3534 -1.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 -2.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 -3.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9341 -1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1060 -2.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8783 -2.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 -3.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1776 -3.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2998 -4.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 -3.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -4.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2631 -4.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2541 -3.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5503 -2.5882 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5658 -1.3719 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 -1.3874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -2.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 -2.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0759 -1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7378 -2.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0759 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7452 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6621 0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3314 0.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0838 0.4738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2483 1.6330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2685 -0.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0407 0.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2541 0.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 -0.1245 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0915 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 0.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1267 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6505 -1.3874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9341 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6034 -0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 1.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3256 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0128 2.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 1.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 1.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2834 1.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7604 2.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4159 3.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 2.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 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 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 22 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 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 36 42 1 0 0 0 0 31 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 30 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 20 49 1 0 0 0 0 30 49 1 0 0 0 0 48 50 2 0 0 0 0 19 50 1 0 0 0 0 50 51 1 0 0 0 0 46 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 52 55 2 0 0 0 0 44 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 58 60 2 0 0 0 0 M CHG 2 29 1 45 1 M END > YMDB00882 > YMDB > CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(O)C1=C2C=C3C(C)=C(C=C)C4=[N+]3[Fe]35N6C(=C4)C(C)=C(CCC(O)=O)C6=CC4=[N+]3C(=CC(N25)=C1C)C(C=O)=C4CCC(O)=O > InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+4/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-; > RRJCKGQQRUXGQR-ONCSLILDSA-L > C49H56FeN4O6 > 852.837 > 852.354927677 > 6 > 116 > 100.19878062592451 > 0 > 3 > 2 > 0 > 4,20-bis(2-carboxyethyl)-15-ethenyl-5-formyl-10-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-9,14,19-trimethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium) > 2.16 > 4.584151617056509 > -6.65 > 1 > 8 > 0 > 3.8155641716420643 > 3.2038280657546654 > -3.051362726899786 > 129.52 > 244.19140000000013 > 18 > 0 > 2.06e-04 g/l > 4,20-bis(2-carboxyethyl)-15-ethenyl-5-formyl-10-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-9,14,19-trimethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium) > 0 > YMDB00882 > Heme A > (SP-4-2)[7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyl-4,8,12-tetradecatrienyl]-3,8,13-trimethyl-21H,23H-porphine-2,18-dipropanoato(4-)-kappaN21,kappaN22,kappaN23,kappaN24]-Ferrate(2-); [SP-4-2-(E,E)]-[7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyl-4,8,12-tetradecatrienyl)-3,8,13-trimethyl-21H,23H-porphine-2,18-dipropanoato(4-)-N21,N22,N23,N24]-Ferrate(2-); Heme a $$$$