Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-03-23 02:09:53 UTC |
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Update Date | 2021-09-14 14:59:01 UTC |
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HMDB ID | HMDB0062483 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | keratan sulfate I |
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Description | keratan sulfate I, also known as Keratan sulfuric acid I or 4-(3-Butoxy-4-methoxybenzyl)-2-imidazolidinone, is classified as a member of the Anisoles. Anisoles are organic compounds containing a methoxybenzene or a derivative thereof. keratan sulfate I is considered to be practically insoluble (in water) and relatively neutral |
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Structure | CCCCOC1=C(OC)C=CC(CC2CN=C(O)N2)=C1 InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18) |
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Synonyms | Value | Source |
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Keratan sulfuric acid I | Generator | Keratan sulphate I | Generator | Keratan sulphuric acid I | Generator | 4-(3-Butoxy-4-methoxybenzyl)-2-imidazolidinone | HMDB |
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Chemical Formula | C15H22N2O3 |
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Average Molecular Weight | 278.352 |
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Monoisotopic Molecular Weight | 278.163042576 |
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IUPAC Name | 5-[(3-butoxy-4-methoxyphenyl)methyl]-4,5-dihydro-1H-imidazol-2-ol |
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Traditional Name | 4-[(3-butoxy-4-methoxyphenyl)methyl]-4,5-dihydro-3H-imidazol-2-ol |
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CAS Registry Number | Not Available |
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SMILES | CCCCOC1=C(OC)C=CC(CC2CN=C(O)N2)=C1 |
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InChI Identifier | InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18) |
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InChI Key | PDMUULPVBYQBBK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Anisoles |
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Direct Parent | Anisoles |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Anisole
- Methoxybenzene
- Alkyl aryl ether
- Monocyclic benzene moiety
- Imidazolidinone
- Imidazolidine
- Urea
- Carbonic acid derivative
- Ether
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organopnictogen compound
- Organic oxygen 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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Physiological effect | Not Available |
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Disposition | |
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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 | 0.29 g/l | ALOGPS | LogP | 1.94 | ALOGPS |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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keratan sulfate I,1TMS,isomer #1 | CCCCOC1=CC(CC2CN=C(O[Si](C)(C)C)N2)=CC=C1OC | 2471.8 | Semi standard non polar | 33892256 | keratan sulfate I,1TMS,isomer #2 | CCCCOC1=CC(CC2CN=C(O)N2[Si](C)(C)C)=CC=C1OC | 2529.3 | Semi standard non polar | 33892256 | keratan sulfate I,2TMS,isomer #1 | CCCCOC1=CC(CC2CN=C(O[Si](C)(C)C)N2[Si](C)(C)C)=CC=C1OC | 2459.1 | Semi standard non polar | 33892256 | keratan sulfate I,2TMS,isomer #1 | CCCCOC1=CC(CC2CN=C(O[Si](C)(C)C)N2[Si](C)(C)C)=CC=C1OC | 2427.5 | Standard non polar | 33892256 | keratan sulfate I,2TMS,isomer #1 | CCCCOC1=CC(CC2CN=C(O[Si](C)(C)C)N2[Si](C)(C)C)=CC=C1OC | 3528.4 | Standard polar | 33892256 | keratan sulfate I,1TBDMS,isomer #1 | CCCCOC1=CC(CC2CN=C(O[Si](C)(C)C(C)(C)C)N2)=CC=C1OC | 2667.2 | Semi standard non polar | 33892256 | keratan sulfate I,1TBDMS,isomer #2 | CCCCOC1=CC(CC2CN=C(O)N2[Si](C)(C)C(C)(C)C)=CC=C1OC | 2770.9 | Semi standard non polar | 33892256 | keratan sulfate I,2TBDMS,isomer #1 | CCCCOC1=CC(CC2CN=C(O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)=CC=C1OC | 2847.5 | Semi standard non polar | 33892256 | keratan sulfate I,2TBDMS,isomer #1 | CCCCOC1=CC(CC2CN=C(O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)=CC=C1OC | 2787.3 | Standard non polar | 33892256 | keratan sulfate I,2TBDMS,isomer #1 | CCCCOC1=CC(CC2CN=C(O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)=CC=C1OC | 3551.3 | Standard polar | 33892256 |
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