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Hematin

CAT: 0931-T19786Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T19786Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
15489-90-4
Target
Others, Cytochromes P450
Related Pathways
Metabolism, Others
Purity
0.9925
Bioactivity
Hematin (Ferrihemic acid) is an iron-containing porphyrin. It is used for testing in vitro activities of the Rx-01 oxazolidinones against hospital and community pathogens.
Smiles
CC1=C(N23)/C=C4C(C)=C(C(/C=C(C(C)=C(/C5=C/C(C(C)=C/6CCC(O)=O)=NC6=C/C3=C1CCC(O)=O)C=C)\N5[Fe]2O)=N/4)C=C
Molecular Formula
C34H33FeN4O5
Molecular Weight
633.49
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Hematin porcine

See also: Hematin (annotation moved to) ... View More ...

CAS Number15489-90-4
PubChem CID449355
IUPAC Name3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+);hydrate
Molecular FormulaC34H34FeN4O5
Molecular Weight634.5
Topological Polar Surface Area102
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count44
Formal Charge0
Complexity1580
SMILES
CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C(=C3CCC(=O)O)C)CCC(=O)O.O.[Fe+2]
InChI
InChI=1S/C34H34N4O4.Fe.H2O/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;1H2/q;+2;/p-2
InChIKey
CODDGSIFXYHHJO-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of Hematin porcine
CAS: 15489-90-4
CID: 449355
Formula: C34H34FeN4O5
MW: 634.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight634.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass634.187856
Monoisotopic Mass634.187856
Topological Polar Surface Area102 Ų
Heavy Atom Count44
Formal Charge0
Complexity1580
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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