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 20:51:01 UTC |
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Update Date | 2021-09-24 20:51:01 UTC |
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HMDB ID | HMDB0304885 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Fluorodopa F 18 |
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Description | Fluorodopa F 18, also known as 6-fluoro-dopa or ((18)F)fdopa, belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on Fluorodopa F 18. |
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Structure | N[C@@H](CC1=CC(O)=C(O)C=C1[18F])C(O)=O InChI=1S/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1/i10-1 |
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Synonyms | Value | Source |
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((18)F)FDOPA | ChEBI | 2-((18)F)Fluoro-5-hydroxy-L-tyrosine | ChEBI | 2-(Fluoro-(18)F)-5-hydroxy-L-tyrosine | ChEBI | 3-(2-Fluoro-(18)F-4,5-dihydroxyphenyl)-L-alanine | ChEBI | 6-((18)F)Fluoro-3,4-dihydroxy-L-phenylalanine | ChEBI | Fluorine-18-fluoro-L-dopa | ChEBI | Fluorodopa ((18)F) | ChEBI | Fluorodopa F18 | ChEBI | L-6-((18)F)Fluoro-dopa | ChEBI | (18)F-Dopa | HMDB | 18F-FDOPA | HMDB | 2-Fluoro-5-hydroxytyrosine | HMDB | 3,4-Dihydroxy-6-fluorophenylalanine | HMDB | 6-(18F)Fluoro-L-3,4-dihydroxyphenylalanine | HMDB | 6-(18F)Fluoro-L-dopa | HMDB | 6-Fluoro-dopa | HMDB | 6-Fluorodopa | HMDB | Fluorodopa | HMDB | Fluorodopa F 18, (18)F-labeled CPD | HMDB | Fluorodopa F-18 | HMDB | Fluorodopa F 18 | MeSH |
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Chemical Formula | C9H10FNO4 |
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Average Molecular Weight | 214.183 |
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Monoisotopic Molecular Weight | 214.061920473 |
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IUPAC Name | (2S)-2-amino-3-[2-(¹⁸F)fluoro-4,5-dihydroxyphenyl]propanoic acid |
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Traditional Name | 6-(18F)Fluoro-L-DOPA |
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CAS Registry Number | Not Available |
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SMILES | N[C@@H](CC1=CC(O)=C(O)C=C1[18F])C(O)=O |
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InChI Identifier | InChI=1S/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1/i10-1 |
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InChI Key | PAXWQORCRCBOCU-RPDRGXCHSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Tyrosine and derivatives |
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Alternative Parents | |
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Substituents | - Tyrosine or derivatives
- Phenylalanine or derivatives
- 3-phenylpropanoic-acid
- Alpha-amino acid
- Amphetamine or derivatives
- L-alpha-amino acid
- Catechol
- 4-halophenol
- 3-halophenol
- 3-fluorophenol
- 4-fluorophenol
- Aralkylamine
- Fluorobenzene
- Halobenzene
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Aryl halide
- Monocyclic benzene moiety
- Aryl fluoride
- Amino acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Organooxygen compound
- Organopnictogen compound
- Amine
- Organic oxygen compound
- Primary amine
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Primary aliphatic amine
- Organic oxide
- Organohalogen compound
- Organofluoride
- Organonitrogen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | | Show more...
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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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Fluorodopa F 18,4TMS,isomer #1 | C[Si](C)(C)N[C@@H](CC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1[18F])C(=O)O[Si](C)(C)C | 2086.4 | Semi standard non polar | 33892256 | Fluorodopa F 18,4TMS,isomer #1 | C[Si](C)(C)N[C@@H](CC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1[18F])C(=O)O[Si](C)(C)C | 2099.1 | Standard non polar | 33892256 | Fluorodopa F 18,4TMS,isomer #1 | C[Si](C)(C)N[C@@H](CC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1[18F])C(=O)O[Si](C)(C)C | 2138.9 | Standard polar | 33892256 | Fluorodopa F 18,4TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@H](CC1=CC(O[Si](C)(C)C)=C(O)C=C1[18F])N([Si](C)(C)C)[Si](C)(C)C | 2239.6 | Semi standard non polar | 33892256 | Fluorodopa F 18,4TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@H](CC1=CC(O[Si](C)(C)C)=C(O)C=C1[18F])N([Si](C)(C)C)[Si](C)(C)C | 2227.3 | Standard non polar | 33892256 | Fluorodopa F 18,4TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@H](CC1=CC(O[Si](C)(C)C)=C(O)C=C1[18F])N([Si](C)(C)C)[Si](C)(C)C | 2239.8 | Standard polar | 33892256 | Fluorodopa F 18,4TMS,isomer #3 | C[Si](C)(C)OC1=CC([18F])=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C | 2254.8 | Semi standard non polar | 33892256 | Fluorodopa F 18,4TMS,isomer #3 | C[Si](C)(C)OC1=CC([18F])=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C | 2178.1 | Standard non polar | 33892256 | Fluorodopa F 18,4TMS,isomer #3 | C[Si](C)(C)OC1=CC([18F])=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C | 2253.5 | Standard polar | 33892256 | Fluorodopa F 18,4TMS,isomer #4 | C[Si](C)(C)OC(=O)[C@H](CC1=CC(O)=C(O[Si](C)(C)C)C=C1[18F])N([Si](C)(C)C)[Si](C)(C)C | 2228.9 | Semi standard non polar | 33892256 | Fluorodopa F 18,4TMS,isomer #4 | C[Si](C)(C)OC(=O)[C@H](CC1=CC(O)=C(O[Si](C)(C)C)C=C1[18F])N([Si](C)(C)C)[Si](C)(C)C | 2222.0 | Standard non polar | 33892256 | Fluorodopa F 18,4TMS,isomer #4 | C[Si](C)(C)OC(=O)[C@H](CC1=CC(O)=C(O[Si](C)(C)C)C=C1[18F])N([Si](C)(C)C)[Si](C)(C)C | 2236.0 | Standard polar | 33892256 | Fluorodopa F 18,5TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H](CC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1[18F])N([Si](C)(C)C)[Si](C)(C)C | 2330.2 | Semi standard non polar | 33892256 | Fluorodopa F 18,5TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H](CC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1[18F])N([Si](C)(C)C)[Si](C)(C)C | 2221.3 | Standard non polar | 33892256 | Fluorodopa F 18,5TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H](CC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1[18F])N([Si](C)(C)C)[Si](C)(C)C | 2139.8 | Standard polar | 33892256 | Fluorodopa F 18,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1[18F])C(=O)O[Si](C)(C)C(C)(C)C | 2956.2 | Semi standard non polar | 33892256 | Fluorodopa F 18,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1[18F])C(=O)O[Si](C)(C)C(C)(C)C | 2839.3 | Standard non polar | 33892256 | Fluorodopa F 18,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1[18F])C(=O)O[Si](C)(C)C(C)(C)C | 2623.4 | Standard polar | 33892256 | Fluorodopa F 18,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1[18F])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3122.8 | Semi standard non polar | 33892256 | Fluorodopa F 18,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1[18F])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2979.3 | Standard non polar | 33892256 | Fluorodopa F 18,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1[18F])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2654.0 | Standard polar | 33892256 | Fluorodopa F 18,4TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC([18F])=C(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 3144.8 | Semi standard non polar | 33892256 | Fluorodopa F 18,4TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC([18F])=C(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 2911.0 | Standard non polar | 33892256 | Fluorodopa F 18,4TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC([18F])=C(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 2656.2 | Standard polar | 33892256 | Fluorodopa F 18,4TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1[18F])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3113.3 | Semi standard non polar | 33892256 | Fluorodopa F 18,4TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1[18F])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2978.3 | Standard non polar | 33892256 | Fluorodopa F 18,4TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1[18F])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2652.3 | Standard polar | 33892256 | Fluorodopa F 18,5TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1[18F])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3358.8 | Semi standard non polar | 33892256 | Fluorodopa F 18,5TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1[18F])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3110.0 | Standard non polar | 33892256 | Fluorodopa F 18,5TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1[18F])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2672.6 | Standard polar | 33892256 |
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