Marvin 04151112142D 45 52 0 0 0 0 999 V2000 -1.6487 0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 1.6696 0.0000 C 0 0 0 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 0.7305 1.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6696 0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0871 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6696 -0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 -1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 -1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6487 -0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0661 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8557 0.8557 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8557 -0.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8348 -0.8557 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0244 1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8213 1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 2.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0662 -1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8630 -1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0244 -1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8213 -1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 2.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 3.0557 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0662 1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8630 1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0765 2.4713 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 -2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 -2.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 -3.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 -2.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4714 -3.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 -4.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6639 -3.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0806 -4.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 -4.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 -3.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4817 -4.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8348 0.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Fe 0 6 0 0 0 0 0 0 0 0 0 0 -1.0701 3.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4464 1.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 16 1 2 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 42 2 1 0 0 0 0 24 2 2 0 0 0 0 3 4 2 0 0 0 0 4 13 1 0 0 0 0 18 4 1 0 0 0 0 5 6 1 0 0 0 0 13 5 2 0 0 0 0 27 5 1 0 0 0 0 6 7 2 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 33 8 1 0 0 0 0 14 8 1 0 0 0 0 10 9 1 0 0 0 0 15 10 2 0 0 0 0 30 10 1 0 0 0 0 11 12 2 0 0 0 0 15 11 1 0 0 0 0 22 11 1 0 0 0 0 43 14 1 0 0 0 0 24 16 1 0 0 0 0 16 17 1 0 0 0 0 18 27 2 0 0 0 0 18 19 1 0 0 0 0 20 33 2 0 0 0 0 20 21 1 0 0 0 0 22 30 2 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 40 1 0 0 0 0 37 36 1 0 0 0 0 37 38 2 0 0 0 0 40 39 1 0 0 0 0 40 41 2 0 0 0 0 42 43 1 0 0 0 0 25 44 1 0 0 0 0 28 45 1 0 0 0 0 13 43 1 0 0 0 0 15 43 1 0 0 0 0 M CHG 3 13 1 15 1 43 -2 M END > CHEBI:60562 > ferroheme c > A ferroheme coordination complex bearing 1-sulfanylethyl substituents at the 8- and 13-positions. > 3 > heme c; ferroheme c > {3,3'-[3,7,12,17-tetramethyl-8,13-bis(1-sulfanylethyl)porphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)]dipropanoato(2-)}iron > C34H36FeN4O4S2 > 684.64900 > 684.15273 > 0 > CC(S)C1=C(C)C2=Cc3c(C(C)S)c(C)c4C=C5C(C)=C(CCC(O)=O)C6=[N+]5[Fe--]5(n34)n3c(=CC1=[N+]25)c(C)c(CCC(O)=O)c3=C6 > InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20H,7-10H2,1-6H3,(H6,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-; > XSWPXBWSKQRBRZ-IDTMDVKXSA-L > 26598-29-8 > 26598-29-8 > DB03317 > C15817 $$$$