5288529 -OEChem-06191313082D 116119 0 1 0 0 0 0 0999 V2000 16.8719 -0.4027 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 13.3576 -2.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2106 4.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2263 0.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4947 3.8978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1773 1.9469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0784 4.8948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4829 -0.3764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3327 -0.3764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8769 0.9223 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 16.9086 -1.6751 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 14.9447 -1.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8709 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9447 0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6691 1.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9027 -1.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1163 1.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1481 -2.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6691 -2.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0271 -0.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5867 1.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2305 -1.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1988 1.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7901 0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0271 0.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6185 -1.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7901 -0.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3516 2.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4339 -3.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4022 2.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3833 -3.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2312 -1.4566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5858 0.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9272 3.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2312 0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5886 -1.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8453 -3.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8834 -4.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3089 -1.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8094 3.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5082 0.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9232 3.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5131 -1.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3834 -4.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3039 0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4988 3.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5908 -1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7949 -1.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8726 -1.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9213 -2.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0768 -2.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1545 -1.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3586 -2.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4363 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4850 -3.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 -2.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7182 -2.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9223 -2.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0487 -3.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0232 1.7102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7943 -2.4316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7604 1.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0483 -2.4379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7378 -1.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9210 1.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1304 1.1563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0891 3.8578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3659 3.5228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6066 1.1971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7378 1.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8558 0.2103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2153 -1.9164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0836 -1.7946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9618 -0.9263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3441 -3.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4804 -4.4724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3465 -4.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5034 -4.0287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6442 -0.5485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8536 -0.6493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1932 3.1785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1730 -0.1723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9636 -0.0714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7612 2.5712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4844 2.9063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8642 -2.8239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1778 -2.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9684 -2.0963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7634 -4.8948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6934 -5.4317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5124 -0.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7197 0.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8516 4.4048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2079 -0.9865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4172 -1.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3063 -2.9649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9997 -3.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5363 -2.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7415 -2.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5321 -2.5342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0761 -1.1119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7716 -1.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9809 -1.5252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8700 -3.4028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5634 -3.9394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1000 -3.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3052 -3.0729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 -2.9722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 -1.5499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 -1.8120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 -2.1442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7604 -2.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4337 -3.8407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1271 -4.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 -3.6840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32 2 1 1 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-[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 > 852.354923 > C49H56FeN4O6 > 852.83714 > 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 > 852.354923 > 0 > 60 > 1 > 0 > 2 > 0 > 0 > 2 > 3 > 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 5 28 30 8 29 31 8 8 12 8 8 14 8 9 13 8 9 16 8 $$$$