Record Information |
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Version | 2.0 |
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Created at | 2009-03-09 11:32:09 UTC |
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Updated at | 2024-09-03 04:18:17 UTC |
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NP-MRD ID | NP0001121 |
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Natural Product DOI | https://doi.org/10.57994/1348 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-Methoxybenzenepropanoic acid |
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Description | 3-Methoxybenzenepropanoic acid, also known as 3-(3-methoxyphenyl)propionate or 3-methoxydihydrocinnamate, belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. |
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Structure | InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12) |
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Synonyms | Value | Source |
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3-Methoxybenzenepropanoate | Generator | 3-(3-Methoxyphenyl)propanoate | HMDB | 3-(3-Methoxyphenyl)propanoic acid | HMDB | 3-(3-Methoxyphenyl)propionate | HMDB | 3-(m-Methoxyphenyl)propionate | HMDB | 3-(m-Methoxyphenyl)propionic acid | HMDB | 3-Methoxybenzenepropionate | HMDB | 3-Methoxybenzenepropionic acid | HMDB | 3-Methoxydihydrocinnamate | HMDB | 3-Methoxydihydrocinnamic acid | HMDB | m-Methoxyhydrocinnamate | HMDB | m-Methoxyhydrocinnamic acid | HMDB | 3-(3’-methoxyphenyl)propanoic acid | HMDB | 3-(3-Methoxyphenyl)propionic acid | HMDB |
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Chemical Formula | C10H12O3 |
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Average Mass | 180.2005 Da |
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Monoisotopic Mass | 180.07864 Da |
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IUPAC Name | 3-(3-methoxyphenyl)propanoic acid |
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Traditional Name | 3-(3-methoxyphenyl)propanoic acid |
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CAS Registry Number | 10516-71-9 |
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SMILES | COC1=CC=CC(CCC(O)=O)=C1 |
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InChI Identifier | InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12) |
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InChI Key | BJJQJLOZWBZEGA-UHFFFAOYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2024-05-03 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2024-05-03 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2024-05-03 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, CD3OD, experimental) | bgnzk@missouri.edu | MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2024-05-03 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2024-05-03 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| Chemical Shift Submissions |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 600.133705802, CD3OD, simulated) | bgnzk@missouri.edu | Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2024-05-03 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, simulated) | varshavi.d26@gmail.com | Not Available | Not Available | 2021-08-15 | View Spectrum |
| Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Phenylpropanoic acids |
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Sub Class | Not Available |
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Direct Parent | Phenylpropanoic acids |
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Alternative Parents | |
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Substituents | - 3-phenylpropanoic-acid
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | 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 | Not Available | Not Available |
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Predicted Properties | |
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General References | - Guneral F, Bachmann C: Age-related reference values for urinary organic acids in a healthy Turkish pediatric population. Clin Chem. 1994 Jun;40(6):862-6. [PubMed:8087979 ]
- Yu H, Gild P, Pompe RS, Vetterlein MW, Ludwig TA, Soave A, Kolker M, Maurer V, Marks P, Becker A, Punke MA, Fisch M, Rink M, Dahlem R, Meyer CP: Anesthetic Technique (Spinal vs. General Anesthesia) in Holmium Laser Enucleation of the Prostate: Retrospective Analysis of Procedural and Functional Outcomes among 1,159 Patients. Urol Int. 2021 Aug 17:1-8. doi: 10.1159/000517542. [PubMed:34404060 ]
- Al Riyees L, Al Madani W, Firwana N, Balkhy HH, Ferwana M, Alkhudhayri A: Antibiotic Prophylaxis against Surgical Site Infection after Open Hernia Surgery: A Systematic Review and Meta-Analysis. Eur Surg Res. 2021 Aug 17:1-13. doi: 10.1159/000517404. [PubMed:34404046 ]
- Geer MJ, Foucar CE, Devata S, Benitez L, Perissinotti AJ, Marini BL, Bixby D: Clinical Availability of ATRA for Patients With Suspected Acute Promyelocytic Leukemia: Why Guidelines May Not Be Followed. J Natl Compr Canc Netw. 2021 Aug 17. pii: jnccn20455. doi: 10.6004/jnccn.2021.7013. [PubMed:34404029 ]
- Enwemeka CS, Bumah VV, Mokili JL: Pulsed blue light inactivates two strains of human coronavirus. J Photochem Photobiol B. 2021 Aug 8;222:112282. doi: 10.1016/j.jphotobiol.2021.112282. [PubMed:34404018 ]
- Wang Y, Liu X, Yu L, Hong X, Zhao J, Zhu J, Yuan J, Li W, Zhu X: Identification and analysis of novel microRNAs provide insights to reproductive capacity of the cultured Asian yellow pond turtle Mauremys mutica. Comp Biochem Physiol Part D Genomics Proteomics. 2021 Aug 8;40:100890. doi: 10.1016/j.cbd.2021.100890. [PubMed:34404014 ]
- Yang K, Li CY, An JP, Wang DR, Wang X, Wang CK, You CX: The C2H2-type zinc finger transcription factor MdZAT10 negatively regulates drought tolerance in apple. Plant Physiol Biochem. 2021 Aug 10;167:390-399. doi: 10.1016/j.plaphy.2021.08.014. [PubMed:34404010 ]
- Dai L, Yang H, Zhao X, Wang L: Identification of cis conformation natural rubber and proteins in Ficus altissima Blume latex. Plant Physiol Biochem. 2021 Aug 10;167:376-384. doi: 10.1016/j.plaphy.2021.08.015. [PubMed:34404008 ]
- Wang LJ, Gao X, Jia GX: Stomata and ROS changes during Botrytis elliptica infection in diploid and tetraploid Lilium rosthornii Diels. Plant Physiol Biochem. 2021 Aug 6;167:366-375. doi: 10.1016/j.plaphy.2021.08.008. [PubMed:34404007 ]
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