Ferriheme a3(1-)
Basic information
- CAS
58916-42-0- Standard SMILES
C=CC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCC(=O)[O-])C(CCC(=O)[O-])=C4C=O)c(C)c3[C@@H](O)CCCC(C)CCCC(C)CCCC(C)C.[Fe+3]- InChIKey
JDCCRDMXPNAUND-UJYLPOGRSA-J- Molecular formula
- C49H60FeN4O6-
- Average molar mass
- 856.9 g/mol
- Monoisotopic mass
- 856.386221
Overview
Ferriheme a3(1-) is a dicarboxylic acid anion obtained by deprotonation of the carboxy groups of ferriheme a3. Major structure at pH 7.3. It is a conjugate base of a ferriheme a3.
Names & identifiers
- Preferred name
- Ferriheme a3(1-)
- IUPAC
- 3-[18-(2-carboxylatoethyl)-7-ethenyl-17-formyl-12-[(1S)-1-hydroxy-5,9,13-trimethyltetradecyl]-3,8,13-trimethylporphyrin-21,23-diid-2-yl]propanoate;iron(3+)
Names & synonyms
Heme a3ferriheme a3(1-)CHEBI:83282{3,3'-[7-ethenyl-17-formyl-12-[(1S)-1-hydroxy-5,9,13-trimethyltetradecyl]-3,8,13-trimethylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)]dipropanoato(4-)}ferrate(1-)
Database identifiers
- CAS
58916-42-0- PubChem CID
- 146026558
- ChEBI
CHEBI:83282- EC Number
- 261-495-9
Properties
Computed structural properties
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 19
- Heavy atoms
- 60
- Formal charge
- -1
- Complexity
- 1,930
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