Record Information |
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Version | 2.0 |
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Created at | 2024-05-03 08:33:00 UTC |
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Updated at | 2024-09-03 04:20:56 UTC |
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NP-MRD ID | NP0333009 |
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Natural Product DOI | https://doi.org/10.57994/2302 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Phascolosomine A |
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Description | Phascolosomine A belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Phascolosomine A was first documented in 2024 (PMID: 38430199). Based on a literature review very few articles have been published on Phascolosomine A. |
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Structure | CC(C)C[C@H](O)CC\C=C/CNC(=O)CCNC(N)=[NH2+] InChI=1S/C14H28N4O2/c1-11(2)10-12(19)6-4-3-5-8-17-13(20)7-9-18-14(15)16/h3,5,11-12,19H,4,6-10H2,1-2H3,(H,17,20)(H4,15,16,18)/p+1/b5-3-/t12-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C14H29N4O2 |
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Average Mass | 285.4110 Da |
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Monoisotopic Mass | 285.22850 Da |
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IUPAC Name | {amino[(2-{[(2Z,6R)-6-hydroxy-8-methylnon-2-en-1-yl]carbamoyl}ethyl)amino]methylidene}azanium |
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Traditional Name | {amino[(2-{[(2Z,6R)-6-hydroxy-8-methylnon-2-en-1-yl]carbamoyl}ethyl)amino]methylidene}azanium |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C[C@H](O)CC\C=C/CNC(=O)CCNC(N)=[NH2+] |
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InChI Identifier | InChI=1S/C14H28N4O2/c1-11(2)10-12(19)6-4-3-5-8-17-13(20)7-9-18-14(15)16/h3,5,11-12,19H,4,6-10H2,1-2H3,(H,17,20)(H4,15,16,18)/p+1/b5-3-/t12-/m1/s1 |
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InChI Key | POASAXXXXDBQGW-KTLBGCOUSA-O |
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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) | laurence.jennings@universityofgalway.ie | University of Galway | Laurence K. Jennings | 2024-05-03 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | laurence.jennings@universityofgalway.ie | University of Galway | Laurence K. Jennings | 2024-05-03 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | laurence.jennings@universityofgalway.ie | University of Galway | Laurence K. Jennings | 2024-05-03 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | laurence.jennings@universityofgalway.ie | University of Galway | Laurence K. Jennings | 2024-05-03 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | laurence.jennings@universityofgalway.ie | University of Galway | Laurence K. Jennings | 2024-05-03 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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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Granulatum | | |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Beta amino acids and derivatives |
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Alternative Parents | |
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Substituents | - Beta amino acid or derivatives
- Secondary alcohol
- Guanidine
- Carboxamide group
- Carboximidamide
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Organic cation
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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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