| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-27 01:55:14 UTC |
|---|
| Update Date | 2016-11-09 01:22:37 UTC |
|---|
| Accession Number | CHEM042227 |
|---|
| Identification |
|---|
| Common Name | ferroleghemoglobin |
|---|
| Class | Small Molecule |
|---|
| Description | Ferroleghemoglobin is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Ferroleghemoglobin can be found in a number of food items such as blackcurrant, white mustard, mung bean, and garland chrysanthemum, which makes ferroleghemoglobin a potential biomarker for the consumption of these food products. |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C36H36FeN4O2 |
|---|
| Average Molecular Mass | 612.553 g/mol |
|---|
| Monoisotopic Mass | 612.217 g/mol |
|---|
| CAS Registry Number | Not Available |
|---|
| IUPAC Name | 10,15-diethenyl-5,9,14,19-tetramethyl-4,20-bis(3-oxobutyl)-2λ⁵,22,23λ⁵,25-tetraaza-1-ferraoctacyclo[11.9.1.1¹,⁸.1³,²¹.0²,⁶.0¹⁶,²³.0¹⁸,²².0¹¹,²⁵]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-1,1,2,23-tetrakis(ylium) |
|---|
| Traditional Name | 10,15-diethenyl-5,9,14,19-tetramethyl-4,20-bis(3-oxobutyl)-2λ⁵,22,23λ⁵,25-tetraaza-1-ferraoctacyclo[11.9.1.1¹,⁸.1³,²¹.0²,⁶.0¹⁶,²³.0¹⁸,²².0¹¹,²⁵]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-1,1,2,23-tetrakis(ylium) |
|---|
| SMILES | CC(=O)CCC1=C(C)C2=CC3=[N+]4C(=CC5=C(C=C)C(C)=C6C=C7C(C)=C(CCC(C)=O)C8=[N+]7[Fe++]4(N2C1=C8)N56)C(C)=C3C=C |
|---|
| InChI Identifier | InChI=1S/C36H36N4O2.Fe/c1-9-25-21(5)29-15-30-23(7)27(13-11-19(3)41)35(39-30)18-36-28(14-12-20(4)42)24(8)32(40-36)17-34-26(10-2)22(6)31(38-34)16-33(25)37-29;/h9-10,15-18H,1-2,11-14H2,3-8H3;/q-2;+6/b29-15-,30-15-,31-16-,32-17-,33-16-,34-17-,35-18-,36-18-; |
|---|
| InChI Key | MUZOOLFYNBCEIQ-PVPKHRJZSA-N |
|---|
| Chemical Taxonomy |
|---|
| Classification | Not classified |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | Not Available |
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB0304354 |
|---|
| FooDB ID | FDB030859 |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | Not Available |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
