Heme a3

3-[(17Z)-18-(2-carboxylatoethyl)-7-ethenyl-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethyl-17-(oxidomethylidene)porphyrin-21-id-2-yl]propanoate;hydron;iron(2+)

Also Known As: heme a|Heme a3|3-[(17Z)-18-(2-carboxylatoethyl)-7-ethenyl-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethyl-17-(oxidomethylidene)porphyrin-21-id-2-yl]propanoate;hydron;iron(2+)|3-[(17Z)-7-ethenyl-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethyl-17-(oxidomethylidene)-18-(3-oxido-3-oxopropyl)porphyrin-21-id-2-yl]propanoate; hydron; iron(2+)|Ferrate(2-), (7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethyl-21H,23H-porphine-2,18-dipropanoato(4-)-N21,N22,N23,N24)-, dihydrogen

Molecular Formula	C49H62FeN4O6
Molecular Weight	858.40186 g/mol
LogP	5.21082
Topological Polar Surface Area	174.73 Ų
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	9
Rotatable Bonds	20
Exact Mass	858.40186
Monoisotopic Mass	858.40186
Heavy Atoms	60
Complexity	2269.6733

Chemical Identifiers

CAS Number	18535-39-2
SMILES	[H+].[H+].CC1=C(C2=CC3=C(/C(=C/[O-])/C(=N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C(CCCC(C)CCCC(C)CCCC(C)C)O)C)CCC(=O)[O-])CCC(=O)[O-].[Fe+2]