| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2021-01-05 20:36:23 UTC |
|---|
| Updated at | 2021-07-15 17:06:58 UTC |
|---|
| NP-MRD ID | NP0010748 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | 3-(2,4-dihydroxy-6-methylbenzyl)-orsellinaldehyde |
|---|
| Provided By | NPAtlas |
|---|
| Description | 3-(2,4-Dihydroxy-6-methylbenzyl)-orsellinaldehyde belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. 3-(2,4-dihydroxy-6-methylbenzyl)-orsellinaldehyde is found in Aspergillus nidulans. Based on a literature review very few articles have been published on 3-(2,4-dihydroxy-6-methylbenzyl)-orsellinaldehyde. |
|---|
| Structure | [H]OC1=C([H])C(=C(C(O[H])=C1[H])C([H])([H])C1=C(O[H])C([H])=C(C(C([H])=O)=C1O[H])C([H])([H])[H])C([H])([H])[H] InChI=1S/C16H16O5/c1-8-3-10(18)5-15(20)11(8)6-12-14(19)4-9(2)13(7-17)16(12)21/h3-5,7,18-21H,6H2,1-2H3 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C16H16O5 |
|---|
| Average Mass | 288.2990 Da |
|---|
| Monoisotopic Mass | 288.09977 Da |
|---|
| IUPAC Name | 3-[(2,4-dihydroxy-6-methylphenyl)methyl]-2,4-dihydroxy-6-methylbenzaldehyde |
|---|
| Traditional Name | 3-[(2,4-dihydroxy-6-methylphenyl)methyl]-2,4-dihydroxy-6-methylbenzaldehyde |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CC1=CC(O)=CC(O)=C1CC1=C(O)C=C(C)C(C=O)=C1O |
|---|
| InChI Identifier | InChI=1S/C16H16O5/c1-8-3-10(18)5-15(20)11(8)6-12-14(19)4-9(2)13(7-17)16(12)21/h3-5,7,18-21H,6H2,1-2H3 |
|---|
| InChI Key | DOKDJQJWWVMHLL-UHFFFAOYSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 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 |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Benzene and substituted derivatives |
|---|
| Sub Class | Diphenylmethanes |
|---|
| Direct Parent | Diphenylmethanes |
|---|
| Alternative Parents | |
|---|
| Substituents | - Diphenylmethane
- Hydroxybenzaldehyde
- Resorcinol
- M-cresol
- Benzoyl
- Benzaldehyde
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Aryl-aldehyde
- Toluene
- Phenol
- Vinylogous acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aldehyde
- Aromatic homomonocyclic compound
|
|---|
| Molecular Framework | Aromatic homomonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|