Ketcher 04152011342D 1 1.00000 0.00000 0 61 68 0 0 0 999 V2000 -1.9418 0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 1.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 1.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4582 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 -0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 -1.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 -1.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9418 -0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0078 1.0078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0078 -1.0078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 -1.0078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 1.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3229 1.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 2.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9722 3.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 -1.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 -1.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 1.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 1.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6235 2.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -2.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9475 -3.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8861 -3.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 -2.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9722 -3.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 -3.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0761 -4.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 -4.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4505 -5.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4753 -5.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1622 -4.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1007 -4.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 1.0078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 -1.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3229 -1.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0101 -1.2851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -2.9107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 6.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2206 6.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2205 7.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0621 8.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9035 9.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9036 12.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9035 10.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7450 11.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7451 12.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5866 12.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0621 9.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2206 9.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3791 6.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 5.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 4.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 3.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 3.8665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 3.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 2.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 16 1 2 0 0 0 1 12 1 0 0 0 2 3 1 0 0 0 37 2 1 0 0 0 61 2 2 0 0 0 3 4 2 0 0 0 4 13 1 0 0 0 18 4 1 0 0 0 5 6 1 0 0 0 13 5 2 0 0 0 22 5 1 0 0 0 6 7 2 0 0 0 7 14 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 28 8 1 0 0 0 14 8 1 0 0 0 10 9 1 0 0 0 15 10 2 0 0 0 25 10 1 0 0 0 11 12 2 0 0 0 15 11 1 0 0 0 39 11 1 0 0 0 38 14 1 0 0 0 61 16 1 0 0 0 16 17 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 20 28 2 0 0 0 20 21 1 0 0 0 39 25 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 35 1 0 0 0 32 31 1 0 0 0 32 33 2 0 0 0 35 34 1 0 0 0 35 36 2 0 0 0 37 38 1 0 0 0 40 42 1 0 0 0 40 41 2 0 0 0 39 40 1 0 0 0 43 55 1 0 0 0 55 44 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 46 53 2 0 0 0 53 47 1 0 0 0 47 49 1 0 0 0 48 51 1 0 0 0 49 50 1 0 0 0 50 51 2 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 55 56 2 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 58 60 1 0 0 0 60 59 1 6 0 0 60 61 1 0 0 0 13 38 1 0 0 0 38 15 1 0 0 0 M END > CHEBI:36163 > ferroheme a > 3 > {3,3'-[7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl)-3,8,13-trimethylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)]dipropanoato(2-)}iron; (cytoporphyrinato)iron(II) > [3,3'-{7-ethenyl-17-formyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13-trimethylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)}dipropanoato(2-)]iron > C49H58FeN4O6 > 854.855 > 852.35492 > 0 > C1=2N3C(C=C4N5=C(C=C6N7C(=CC8=N(C(=C1)C(=C8CCC(O)=O)C([H])=O)[Fe]735)C(=C6C)CCC(O)=O)C(=C4C)C=C)=C(C2C)[C@H](CC/C=C(\C)/CC/C=C(/CCC=C(C)C)\C)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;+2/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;/t46-;/m0./s1 > ZGGYGTCPXNDTRV-PRYGPKJJSA-L > 1206306 > C15670 > HEA $$$$