| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:08:20 UTC |
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| Update Date | 2020-04-22 15:13:27 UTC |
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| BMDB ID | BMDB0004161 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | D-Urobilin |
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| Description | D-Urobilin belongs to the class of organic compounds known as bilirubins. These are organic compounds containing a dicarboxylic acyclic tetrapyrrole derivative. D-Urobilin is a very strong basic compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| Urobilin | HMDB | | 3-[(2Z)-2-{[3-(2-carboxyethyl)-5-[(3-ethyl-5-hydroxy-4-methyl-2H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene}-5-[(4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-yl)methyl]-4-methyl-2H-pyrrol-3-yl]propanoate | Generator |
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| Chemical Formula | C33H40N4O6 |
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| Average Molecular Weight | 588.6939 |
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| Monoisotopic Molecular Weight | 588.294785032 |
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| IUPAC Name | 3-(2-{[(2Z)-3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-[(3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid |
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| Traditional Name | 3-(2-{[(2Z)-3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methylpyrrol-2-ylidene]methyl}-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid |
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| CAS Registry Number | 3947-38-4 |
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| SMILES | CCC1=C(C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)\C=C1/N=C(CC2NC(=O)C(C=C)=C2C)C(C)=C1CCC(O)=O |
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| InChI Identifier | InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,15,26-27,35H,2,7,9-14H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15- |
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| InChI Key | DOKCNDVEPDZOJQ-MBTHVWNTSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as bilirubins. These are organic compounds containing a dicarboxylic acyclic tetrapyrrole derivative. |
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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 | Bilirubins |
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| Direct Parent | Bilirubins |
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| Alternative Parents | |
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| Substituents | - Bilirubin skeleton
- Dipyrrin
- Dicarboxylic acid or derivatives
- Substituted pyrrole
- Pyrrole
- Pyrroline
- Heteroaromatic compound
- Carboxamide group
- Ketimine
- Lactam
- Secondary carboxylic acid amide
- Azacycle
- Organic 1,3-dipolar compound
- Carboxylic acid derivative
- Carboxylic acid
- Propargyl-type 1,3-dipolar organic compound
- Hydrocarbon derivative
- Imine
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Solid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | 1.409 | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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