Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 08:32:56 UTC |
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Update Date | 2021-09-24 08:32:57 UTC |
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HMDB ID | HMDB0304275 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | biliverdin-IX-alpha |
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Description | 3-(2-{[3-(2-carboxylatoethyl)-5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene}-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-3-yl)propanoate belongs to the class of organic compounds known as bilirubins. These are organic compounds containing a dicarboxylic acyclic tetrapyrrole derivative. Based on a literature review very few articles have been published on 3-(2-{[3-(2-carboxylatoethyl)-5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene}-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-3-yl)propanoate. |
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Structure | CC1=C(C=C)C(NC1=O)=CC1=C(C)C(CCC([O-])=O)=C(N1)C=C1N=C(C=C2NC(=O)C(C=C)=C2C)C(C)=C1CCC([O-])=O InChI=1S/C33H34N4O6/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/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2 |
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Synonyms | Value | Source |
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3-(2-{[3-(2-carboxylatoethyl)-5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene}-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-3-yl)propanoic acid | Generator |
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Chemical Formula | C33H32N4O6 |
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Average Molecular Weight | 580.642 |
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Monoisotopic Molecular Weight | 580.233281926 |
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IUPAC Name | 3-(2-{[3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoate |
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Traditional Name | 3-(2-{[3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1H-pyrrol-2-ylidene)methyl]-4-methylpyrrol-2-ylidene]methyl}-5-[(3-ethenyl-4-methyl-5-oxo-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoate |
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CAS Registry Number | Not Available |
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SMILES | CC1=C(C=C)C(NC1=O)=CC1=C(C)C(CCC([O-])=O)=C(N1)C=C1N=C(C=C2NC(=O)C(C=C)=C2C)C(C)=C1CCC([O-])=O |
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InChI Identifier | InChI=1S/C33H34N4O6/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/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2 |
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InChI Key | QBUVFDKTZJNUPP-UHFFFAOYSA-L |
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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
- Heteroaromatic compound
- Pyrrole
- Pyrroline
- Carboxamide group
- Ketimine
- Lactam
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Carboxylic acid
- Azacycle
- Carbonyl group
- Hydrocarbon derivative
- Imine
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Organic anion
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | Not Available |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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 | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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biliverdin-IX-alpha,1TMS,isomer #1 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)C(CCC(=O)[O-])=C2C)NC1=O | 5023.4 | Semi standard non polar | 33892256 | biliverdin-IX-alpha,1TMS,isomer #1 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)C(CCC(=O)[O-])=C2C)NC1=O | 4615.6 | Standard non polar | 33892256 | biliverdin-IX-alpha,1TMS,isomer #1 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)C(CCC(=O)[O-])=C2C)NC1=O | 6894.9 | Standard polar | 33892256 | biliverdin-IX-alpha,1TMS,isomer #2 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)C(CCC(=O)[O-])=C2C)NC1=O | 5248.1 | Semi standard non polar | 33892256 | biliverdin-IX-alpha,1TMS,isomer #2 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)C(CCC(=O)[O-])=C2C)NC1=O | 4898.3 | Standard non polar | 33892256 | biliverdin-IX-alpha,1TMS,isomer #2 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)C(CCC(=O)[O-])=C2C)NC1=O | 7156.6 | Standard polar | 33892256 | biliverdin-IX-alpha,1TMS,isomer #3 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4NC(=O)C(C)=C4C=C)[NH]3)C(CCC(=O)[O-])=C2C)N([Si](C)(C)C)C1=O | 4984.4 | Semi standard non polar | 33892256 | biliverdin-IX-alpha,1TMS,isomer #3 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4NC(=O)C(C)=C4C=C)[NH]3)C(CCC(=O)[O-])=C2C)N([Si](C)(C)C)C1=O | 4553.9 | Standard non polar | 33892256 | biliverdin-IX-alpha,1TMS,isomer #3 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4NC(=O)C(C)=C4C=C)[NH]3)C(CCC(=O)[O-])=C2C)N([Si](C)(C)C)C1=O | 6883.8 | Standard polar | 33892256 | biliverdin-IX-alpha,2TMS,isomer #1 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)[O-])=C2C)NC1=O | 5008.9 | Semi standard non polar | 33892256 | biliverdin-IX-alpha,2TMS,isomer #1 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)[O-])=C2C)NC1=O | 4731.5 | Standard non polar | 33892256 | biliverdin-IX-alpha,2TMS,isomer #1 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)[O-])=C2C)NC1=O | 6656.1 | Standard polar | 33892256 | biliverdin-IX-alpha,2TMS,isomer #2 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)C(CCC(=O)[O-])=C2C)N([Si](C)(C)C)C1=O | 4648.7 | Semi standard non polar | 33892256 | biliverdin-IX-alpha,2TMS,isomer #2 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)C(CCC(=O)[O-])=C2C)N([Si](C)(C)C)C1=O | 4414.5 | Standard non polar | 33892256 | biliverdin-IX-alpha,2TMS,isomer #2 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)C(CCC(=O)[O-])=C2C)N([Si](C)(C)C)C1=O | 6318.9 | Standard polar | 33892256 | biliverdin-IX-alpha,2TMS,isomer #3 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)C(CCC(=O)[O-])=C2C)N([Si](C)(C)C)C1=O | 4935.5 | Semi standard non polar | 33892256 | biliverdin-IX-alpha,2TMS,isomer #3 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)C(CCC(=O)[O-])=C2C)N([Si](C)(C)C)C1=O | 4674.4 | Standard non polar | 33892256 | biliverdin-IX-alpha,2TMS,isomer #3 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)C(CCC(=O)[O-])=C2C)N([Si](C)(C)C)C1=O | 6643.1 | Standard polar | 33892256 | biliverdin-IX-alpha,3TMS,isomer #1 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)[O-])=C2C)N([Si](C)(C)C)C1=O | 4661.0 | Semi standard non polar | 33892256 | biliverdin-IX-alpha,3TMS,isomer #1 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)[O-])=C2C)N([Si](C)(C)C)C1=O | 4518.7 | Standard non polar | 33892256 | biliverdin-IX-alpha,3TMS,isomer #1 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)[O-])=C2C)N([Si](C)(C)C)C1=O | 6053.5 | Standard polar | 33892256 | biliverdin-IX-alpha,1TBDMS,isomer #1 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4C(C=C)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)C(CCC(=O)[O-])=C2C)NC1=O | 5187.5 | Semi standard non polar | 33892256 | biliverdin-IX-alpha,1TBDMS,isomer #1 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4C(C=C)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)C(CCC(=O)[O-])=C2C)NC1=O | 4807.8 | Standard non polar | 33892256 | biliverdin-IX-alpha,1TBDMS,isomer #1 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4C(C=C)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)C(CCC(=O)[O-])=C2C)NC1=O | 6831.3 | Standard polar | 33892256 | biliverdin-IX-alpha,1TBDMS,isomer #2 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4NC(=O)C(C)=C4C=C)N3[Si](C)(C)C(C)(C)C)C(CCC(=O)[O-])=C2C)NC1=O | 5357.0 | Semi standard non polar | 33892256 | biliverdin-IX-alpha,1TBDMS,isomer #2 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4NC(=O)C(C)=C4C=C)N3[Si](C)(C)C(C)(C)C)C(CCC(=O)[O-])=C2C)NC1=O | 5085.6 | Standard non polar | 33892256 | biliverdin-IX-alpha,1TBDMS,isomer #2 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4NC(=O)C(C)=C4C=C)N3[Si](C)(C)C(C)(C)C)C(CCC(=O)[O-])=C2C)NC1=O | 7107.7 | Standard polar | 33892256 | biliverdin-IX-alpha,1TBDMS,isomer #3 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4NC(=O)C(C)=C4C=C)[NH]3)C(CCC(=O)[O-])=C2C)N([Si](C)(C)C(C)(C)C)C1=O | 5157.7 | Semi standard non polar | 33892256 | biliverdin-IX-alpha,1TBDMS,isomer #3 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4NC(=O)C(C)=C4C=C)[NH]3)C(CCC(=O)[O-])=C2C)N([Si](C)(C)C(C)(C)C)C1=O | 4739.1 | Standard non polar | 33892256 | biliverdin-IX-alpha,1TBDMS,isomer #3 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4NC(=O)C(C)=C4C=C)[NH]3)C(CCC(=O)[O-])=C2C)N([Si](C)(C)C(C)(C)C)C1=O | 6823.1 | Standard polar | 33892256 | biliverdin-IX-alpha,2TBDMS,isomer #1 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4C(C=C)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)C(CCC(=O)[O-])=C2C)NC1=O | 5301.2 | Semi standard non polar | 33892256 | biliverdin-IX-alpha,2TBDMS,isomer #1 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4C(C=C)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)C(CCC(=O)[O-])=C2C)NC1=O | 5091.9 | Standard non polar | 33892256 | biliverdin-IX-alpha,2TBDMS,isomer #1 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4C(C=C)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)C(CCC(=O)[O-])=C2C)NC1=O | 6546.3 | Standard polar | 33892256 | biliverdin-IX-alpha,2TBDMS,isomer #2 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4C(C=C)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)C(CCC(=O)[O-])=C2C)N([Si](C)(C)C(C)(C)C)C1=O | 5012.8 | Semi standard non polar | 33892256 | biliverdin-IX-alpha,2TBDMS,isomer #2 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4C(C=C)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)C(CCC(=O)[O-])=C2C)N([Si](C)(C)C(C)(C)C)C1=O | 4797.2 | Standard non polar | 33892256 | biliverdin-IX-alpha,2TBDMS,isomer #2 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4C(C=C)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)C(CCC(=O)[O-])=C2C)N([Si](C)(C)C(C)(C)C)C1=O | 6200.2 | Standard polar | 33892256 | biliverdin-IX-alpha,2TBDMS,isomer #3 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4NC(=O)C(C)=C4C=C)N3[Si](C)(C)C(C)(C)C)C(CCC(=O)[O-])=C2C)N([Si](C)(C)C(C)(C)C)C1=O | 5229.9 | Semi standard non polar | 33892256 | biliverdin-IX-alpha,2TBDMS,isomer #3 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4NC(=O)C(C)=C4C=C)N3[Si](C)(C)C(C)(C)C)C(CCC(=O)[O-])=C2C)N([Si](C)(C)C(C)(C)C)C1=O | 5022.7 | Standard non polar | 33892256 | biliverdin-IX-alpha,2TBDMS,isomer #3 | C=CC1=C(C)C(=CC2=NC(=CC3=C(CCC(=O)[O-])C(C)=C(C=C4NC(=O)C(C)=C4C=C)N3[Si](C)(C)C(C)(C)C)C(CCC(=O)[O-])=C2C)N([Si](C)(C)C(C)(C)C)C1=O | 6534.4 | Standard polar | 33892256 |
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