5288529 -OEChem-05122415292D 116119 0 1 0 0 0 0 0999 V2000 7.2324 -4.1069 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 9.2837 -0.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6694 -3.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4288 -10.3117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0487 -7.7502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0286 -9.2922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.3717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2374 -2.7820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2692 -5.3793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8434 -4.0806 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 8.6932 -4.0806 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 8.0296 -2.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5086 -5.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4769 -2.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3052 -4.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0296 -5.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3052 -3.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2314 -3.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2632 -4.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7121 -1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 -5.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9472 -2.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5593 -2.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7944 -6.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7627 -1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9790 -5.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7439 -6.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3876 -4.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1506 -3.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3876 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1506 -4.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2877 -0.4449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2058 -7.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -5.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1700 -0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2439 -7.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9463 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9491 -5.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8674 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -3.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -8.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7182 -6.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4430 1.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8697 -4.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 -9.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9223 -6.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0226 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5982 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1779 3.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5942 2.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7535 4.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3331 5.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9087 6.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4884 7.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9047 6.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0640 8.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6436 9.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2192 9.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7989 10.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2152 9.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1548 -6.1359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -1.9940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1209 -1.9959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4088 -6.1421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5483 -1.0074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7756 -7.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6915 -8.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3077 -4.6097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9997 -5.3448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6693 -0.0897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8025 0.0422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 -0.8247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7069 -8.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5539 -8.2699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7808 -7.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3218 -3.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4397 -2.5931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5709 -2.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8734 -5.7409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4300 0.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3586 0.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 -2.3855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0419 -9.0358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1260 -8.2432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0022 -6.7039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3102 -5.9688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6406 -0.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8803 0.8407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9517 1.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3648 -5.1083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9454 -4.1197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4051 2.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0639 -10.8129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5553 -8.1256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7406 4.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6691 3.5583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5386 2.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2117 2.8601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6498 3.5331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1908 4.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2622 5.0847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7156 5.6933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0511 7.8023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9796 7.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8491 5.7483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5222 6.3102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9603 6.9833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5013 7.7410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5727 8.5348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0261 9.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3614 11.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5383 11.3755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2363 10.5523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1596 9.1984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8327 9.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2708 10.4334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32 2 1 6 0 0 0 2 87 1 0 0 0 0 3 40 2 0 0 0 0 4 45 1 0 0 0 0 4 93 1 0 0 0 0 5 46 1 0 0 0 0 5 94 1 0 0 0 0 6 45 2 0 0 0 0 7 46 2 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 16 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 13 21 2 0 0 0 0 13 24 1 0 0 0 0 14 23 2 0 0 0 0 14 25 1 0 0 0 0 15 21 1 0 0 0 0 15 28 2 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 23 1 0 0 0 0 17 30 2 0 0 0 0 18 22 2 0 0 0 0 18 29 1 0 0 0 0 19 26 2 0 0 0 0 19 31 1 0 0 0 0 20 25 2 0 0 0 0 20 32 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 24 27 2 0 0 0 0 24 33 1 0 0 0 0 25 35 1 0 0 0 0 26 64 1 0 0 0 0 27 36 1 0 0 0 0 28 30 1 0 0 0 0 28 34 1 0 0 0 0 29 31 2 0 0 0 0 29 37 1 0 0 0 0 30 40 1 0 0 0 0 31 38 1 0 0 0 0 32 39 1 0 0 0 0 32 65 1 0 0 0 0 33 41 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 42 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 44 2 0 0 0 0 38 79 1 0 0 0 0 39 43 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 40 82 1 0 0 0 0 41 45 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 42 46 1 0 0 0 0 42 85 1 0 0 0 0 42 86 1 0 0 0 0 43 47 1 0 0 0 0 43 88 1 0 0 0 0 43 89 1 0 0 0 0 44 90 1 0 0 0 0 44 91 1 0 0 0 0 47 48 2 0 0 0 0 47 92 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 49 95 1 0 0 0 0 49 96 1 0 0 0 0 50 97 1 0 0 0 0 50 98 1 0 0 0 0 50 99 1 0 0 0 0 51 52 1 0 0 0 0 51100 1 0 0 0 0 51101 1 0 0 0 0 52 53 2 0 0 0 0 52102 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 54 56 1 0 0 0 0 54103 1 0 0 0 0 54104 1 0 0 0 0 55105 1 0 0 0 0 55106 1 0 0 0 0 55107 1 0 0 0 0 56 57 1 0 0 0 0 56108 1 0 0 0 0 56109 1 0 0 0 0 57 58 2 0 0 0 0 57110 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 59111 1 0 0 0 0 59112 1 0 0 0 0 59113 1 0 0 0 0 60114 1 0 0 0 0 60115 1 0 0 0 0 60116 1 0 0 0 0 M CHG 3 1 2 10 -1 11 -1 M END > 5288529 > 1 > 2130 > 10 > 3 > 18 > AAADcfB/uAAAAAAgAAAAAAAAAAAAAWIECAAgQIEAAAAAAECBgAAAHgAACAAADByhngICiJIIEgCoAyzyzACCgCAlAiAImCEwRNgINHrAlZGEUYhkgADI2Uec2TOegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > ferrous;3-[18-(2-carboxyethyl)-17-formyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyl-tetradeca-4,8,12-trienyl]-3,8,13-trimethyl-7-vinyl-porphyrin-22,24-diid-2-yl]propanoic acid > 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-2-porphyrin-22,24-diidyl]propanoic acid;iron(2+) > 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethylporphyrin-22,24-diid-2-yl]propanoic acid;iron(2+) > 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethylporphyrin-22,24-diid-2-yl]propanoic acid;iron(2+) > 3-[7-ethenyl-18-(3-hydroxy-3-oxopropyl)-17-methanoyl-3,8,13-trimethyl-12-[(1S,4E,8E)-5,9,13-trimethyl-1-oxidanyl-tetradeca-4,8,12-trienyl]porphyrin-22,24-diid-2-yl]propanoic acid;iron(2+) > ferrous;3-[18-(2-carboxyethyl)-17-formyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyl-tetradeca-4,8,12-trienyl]-3,8,13-trimethyl-7-vinyl-porphine-22,24-diid-2-yl]propionic acid > 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-YRJWGCQVSA-L > 852.354921 > C49H56FeN4O6 > 852.8 > CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)C=O)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.[Fe+2] > CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)[C@H](CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C)C=O)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.[Fe+2] > 139 > 852.354921 > 0 > 60 > 1 > 0 > 2 > 0 > 0 > 2 > -1 > 1 10 6 1 11 6 1 8 6 1 9 6 > 1 5 255 > 10 15 8 10 17 8 11 18 8 11 19 8 12 22 8 13 21 8 14 23 8 15 21 8 15 28 8 16 26 8 17 23 8 17 30 8 18 22 8 18 29 8 19 26 8 19 31 8 32 2 6 28 30 8 29 31 8 8 12 8 8 14 8 9 13 8 9 16 8 $$$$