Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 18:22:32 UTC |
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Updated at | 2022-09-07 18:22:32 UTC |
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NP-MRD ID | NP0254263 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(3s)-2,7-dihydroxy-3h-indol-3-yl]acetic acid |
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Description | 2-[(3S)-2,7-dihydroxy-3H-indol-3-yl]acetic acid belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. [(3s)-2,7-dihydroxy-3h-indol-3-yl]acetic acid is found in Zea mays. It was first documented in 2020 (PMID: 32281350). Based on a literature review a significant number of articles have been published on 2-[(3S)-2,7-dihydroxy-3H-indol-3-yl]acetic acid (PMID: 34395628) (PMID: 35083888) (PMID: 33158942) (PMID: 32190683). |
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Structure | OC(=O)C[C@@H]1C(O)=NC2=C(O)C=CC=C12 InChI=1S/C10H9NO4/c12-7-3-1-2-5-6(4-8(13)14)10(15)11-9(5)7/h1-3,6,12H,4H2,(H,11,15)(H,13,14)/t6-/m0/s1 |
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Synonyms | Value | Source |
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2-[(3S)-2,7-Dihydroxy-3H-indol-3-yl]acetate | Generator |
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Chemical Formula | C10H9NO4 |
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Average Mass | 207.1850 Da |
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Monoisotopic Mass | 207.05316 Da |
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IUPAC Name | 2-[(3S)-2,7-dihydroxy-3H-indol-3-yl]acetic acid |
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Traditional Name | [(3S)-2,7-dihydroxy-3H-indol-3-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C[C@@H]1C(O)=NC2=C(O)C=CC=C12 |
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InChI Identifier | InChI=1S/C10H9NO4/c12-7-3-1-2-5-6(4-8(13)14)10(15)11-9(5)7/h1-3,6,12H,4H2,(H,11,15)(H,13,14)/t6-/m0/s1 |
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InChI Key | RBODBEHKWJZUBG-LURJTMIESA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Zea mays | LOTUS Database | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Indolyl carboxylic acids and derivatives |
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Direct Parent | Indolyl carboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Indolyl carboxylic acid derivative
- 3-alkylindole
- Indole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Cyclic carboximidic acid
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxide
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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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 | - Khan MS, Gao J, Munir I, Zhang M, Liu Y, Moe TS, Xue J, Zhang X: Characterization of Endophytic Fungi, Acremonium sp., from Lilium davidii and Analysis of Its Antifungal and Plant Growth-Promoting Effects. Biomed Res Int. 2021 Aug 3;2021:9930210. doi: 10.1155/2021/9930210. eCollection 2021. [PubMed:34395628 ]
- Zhao JY, Liu Z, Sun SF, Liu YB: [Investigation on secondary metabolites of endophytic fungus Talaromyces purpurogenus hosted in Tylophora ovate]. Zhongguo Zhong Yao Za Zhi. 2020 Mar;45(6):1368-1373. doi: 10.19540/j.cnki.cjcmm.20191204.201. [PubMed:32281350 ]
- Park HS, Kang YK: Exploring Helical Folding in Oligomers of Cyclopentane-Based -Amino Acids: A Computational Study. ChemistryOpen. 2022 Mar;11(3):e202100253. doi: 10.1002/open.202100253. Epub 2022 Jan 27. [PubMed:35083888 ]
- Joshi R, Hamed O, Yan D, Michi AN, Mostafa MM, Wiehler S, Newton R, Giembycz MA: Prostanoid Receptors of the EP4-Subtype Mediate Gene Expression Changes in Human Airway Epithelial Cells with Potential Anti-Inflammatory Activity. J Pharmacol Exp Ther. 2021 Feb;376(2):161-180. doi: 10.1124/jpet.120.000196. Epub 2020 Nov 6. [PubMed:33158942 ]
- Khan MS, Gao J, Chen X, Zhang M, Yang F, Du Y, Moe TS, Munir I, Xue J, Zhang X: Isolation and Characterization of Plant Growth-Promoting Endophytic Bacteria Paenibacillus polymyxa SK1 from Lilium lancifolium. Biomed Res Int. 2020 Feb 27;2020:8650957. doi: 10.1155/2020/8650957. eCollection 2020. [PubMed:32190683 ]
- LOTUS database [Link]
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