| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 23:34:11 UTC |
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| Updated at | 2021-07-15 17:17:10 UTC |
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| NP-MRD ID | NP0014386 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Lavendustin B |
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| Provided By | NPAtlas |
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| Description | Lavendustin B is found in Streptomyces. Based on a literature review very few articles have been published on 5-{bis[(2-hydroxyphenyl)methyl]amino}-2-hydroxybenzoic acid. |
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| Structure | [H]OC(=O)C1=C([H])C(=C([H])C([H])=C1O[H])N(C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1O[H] InChI=1S/C21H19NO5/c23-18-7-3-1-5-14(18)12-22(13-15-6-2-4-8-19(15)24)16-9-10-20(25)17(11-16)21(26)27/h1-11,23-25H,12-13H2,(H,26,27) |
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| Synonyms | | Value | Source |
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| 5-{bis[(2-hydroxyphenyl)methyl]amino}-2-hydroxybenzoate | Generator | | 5-(Bis((2-hydroxyphenyl)methyl)amino)-2-hydroxybenzoic acid | MeSH |
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| Chemical Formula | C21H19NO5 |
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| Average Mass | 365.3850 Da |
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| Monoisotopic Mass | 365.12632 Da |
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| IUPAC Name | 5-{bis[(2-hydroxyphenyl)methyl]amino}-2-hydroxybenzoic acid |
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| Traditional Name | 5-{bis[(2-hydroxyphenyl)methyl]amino}-2-hydroxybenzoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | OC(=O)C1=C(O)C=CC(=C1)N(CC1=CC=CC=C1O)CC1=CC=CC=C1O |
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| InChI Identifier | InChI=1S/C21H19NO5/c23-18-7-3-1-5-14(18)12-22(13-15-6-2-4-8-19(15)24)16-9-10-20(25)17(11-16)21(26)27/h1-11,23-25H,12-13H2,(H,26,27) |
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| InChI Key | RTYOLBQXFXYMKY-UHFFFAOYSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 | |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Phenylmethylamines |
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| Direct Parent | Phenylbenzamines |
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| Alternative Parents | |
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| Substituents | - Phenylbenzamine
- Aminobenzoic acid
- Aminobenzoic acid or derivatives
- Hydroxybenzoic acid
- Salicylic acid or derivatives
- Salicylic acid
- Benzoic acid or derivatives
- Benzoic acid
- P-aminophenol
- Aminophenol
- Benzoyl
- Benzylamine
- Tertiary aliphatic/aromatic amine
- Dialkylarylamine
- Aniline or substituted anilines
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Aralkylamine
- 1-hydroxy-2-unsubstituted benzenoid
- Vinylogous acid
- Amino acid or derivatives
- Amino acid
- Tertiary amine
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Amine
- Hydrocarbon derivative
- Organopnictogen compound
- 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 | 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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