Basic information
- CAS
137397-56-9- Standard SMILES
C=CC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C(O)CCC=C(C)CCC=C(C)CCC=C(C)C.[Fe+2]- InChIKey
FISPASSVCDRERW-UHFFFAOYSA-L- Molecular formula
- C49H58FeN4O5
- Average molar mass
- 838.9 g/mol
- Monoisotopic mass
- 838.375657
Overview
See also: Heme O (annotation moved to).
Names & identifiers
- Preferred name
- 3-[18-(2-Carboxyethyl)-7-ethenyl-12-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
- IUPAC
- 3-[18-(2-carboxyethyl)-7-ethenyl-12-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
Names & synonyms
heme ODTXSID301046727
Database identifiers
- CAS
137397-56-9- PubChem CID
- 25201213
- DTXSID
DTXSID301046727
Properties
Computed structural properties
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 17
- Heavy atoms
- 59
- Formal charge
- 0
- Complexity
- 2,080
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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