Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 02:00:29 UTC |
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Update Date | 2016-11-09 01:22:39 UTC |
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Accession Number | CHEM042381 |
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Identification |
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Common Name | precorrin-1 |
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Class | Small Molecule |
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Description | Precorrin-1 belongs to tetrapyrroles and derivatives class of compounds. Those are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next. Precorrin-1 is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Precorrin-1 can be found in a number of food items such as pear, mustard spinach, bog bilberry, and olive, which makes precorrin-1 a potential biomarker for the consumption of these food products. |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Not Available |
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Chemical Formula | C41H38N4O16 |
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Average Molecular Mass | 842.771 g/mol |
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Monoisotopic Mass | 842.233 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 3-[10,14,19-tris(2-carboxylatoethyl)-5,9,15,20-tetrakis(carboxylatomethyl)-5-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),3(24),6,8,10,13,15,18-octaen-4-yl]propanoate |
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Traditional Name | 3-[10,14,19-tris(2-carboxylatoethyl)-5,9,15,20-tetrakis(carboxylatomethyl)-5-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),3(24),6,8,10,13,15,18-octaen-4-yl]propanoate |
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SMILES | CC1(CC([O-])=O)C(CCC([O-])=O)C2=NC1=CC1=C(CC([O-])=O)C(CCC([O-])=O)=C(CC3=C(CCC([O-])=O)C(CC([O-])=O)=C(CC4=C(CCC([O-])=O)C(CC([O-])=O)=C(C2)N4)N3)N1 |
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InChI Identifier | InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8 |
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InChI Key | CJLVUWULFKHGFB-UHFFFAOYSA-F |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Tetrapyrroles and derivatives |
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Sub Class | Not Available |
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Direct Parent | Tetrapyrroles and derivatives |
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Alternative Parents | |
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Substituents | - Tetrapyrrole skeleton
- Substituted pyrrole
- Pyrrole
- Pyrroline
- Heteroaromatic compound
- Ketimine
- Azacycle
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Imine
- Carbonyl group
- Hydrocarbon derivative
- Organic anion
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Not Available |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | FDB031127 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 74413934 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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