| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 23:36:41 UTC |
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| Updated at | 2021-07-15 17:17:19 UTC |
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| NP-MRD ID | NP0014450 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Agglomerin D |
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| Provided By | NPAtlas |
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| Description | Agglomerin D is found in Enterobacter, Enterobacter agglomerans PB-6042 and Pantoea agglomerans. Based on a literature review very few articles have been published on Agglomerin D. |
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| Structure | [H]OC1=C(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)OC1=C([H])[H] InChI=1S/C19H28O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(20)17-18(21)15(2)23-19(17)22/h9-10,21H,2-8,11-14H2,1H3/b10-9- |
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| Synonyms | Not Available |
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| Chemical Formula | C19H28O4 |
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| Average Mass | 320.4290 Da |
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| Monoisotopic Mass | 320.19876 Da |
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| IUPAC Name | 4-hydroxy-5-methylidene-3-[(6Z)-tetradec-6-enoyl]-2,5-dihydrofuran-2-one |
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| Traditional Name | 4-hydroxy-5-methylidene-3-[(6Z)-tetradec-6-enoyl]furan-2-one |
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| CAS Registry Number | Not Available |
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| SMILES | CCCCCCCC=CCCCCC(=O)C1=C(O)C(=C)OC1=O |
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| InChI Identifier | InChI=1S/C19H28O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(20)17-18(21)15(2)23-19(17)22/h9-10,21H,2-8,11-14H2,1H3 |
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| InChI Key | VDAHJHIDSRKZME-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 butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Dihydrofurans |
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| Sub Class | Furanones |
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| Direct Parent | Butenolides |
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| Alternative Parents | |
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| Substituents | - 2-furanone
- Enol ester
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Vinylogous acid
- Carboxylic acid ester
- Ketone
- Lactone
- Monocarboxylic acid or derivatives
- Enol
- Carboxylic acid derivative
- Oxacycle
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic 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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