Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 20:16:07 UTC |
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Updated at | 2022-09-06 20:16:07 UTC |
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NP-MRD ID | NP0237195 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {[2-amino-1,4-dihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}({3,4-dihydroxy-5-[4-hydroxy-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]oxolan-2-yl})acetic acid |
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Description | 2-{[2-Amino-1,4-dihydroxy-5-(C-hydroxycarbonimidoyloxy)pentylidene]amino}-2-{3,4-dihydroxy-5-[4-hydroxy-5-(hydroxymethyl)-2-oxo-1,2-dihydropyrimidin-1-yl]oxolan-2-yl}acetic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. {[2-amino-1,4-dihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}({3,4-dihydroxy-5-[4-hydroxy-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]oxolan-2-yl})acetic acid is found in Streptomyces cacaoi. 2-{[2-Amino-1,4-dihydroxy-5-(C-hydroxycarbonimidoyloxy)pentylidene]amino}-2-{3,4-dihydroxy-5-[4-hydroxy-5-(hydroxymethyl)-2-oxo-1,2-dihydropyrimidin-1-yl]oxolan-2-yl}acetic acid is a very strong basic compound (based on its pKa). |
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Structure | NC(CC(O)COC(N)=O)C(=O)NC(C1OC(C(O)C1O)N1C=C(CO)C(=O)NC1=O)C(O)=O InChI=1S/C17H25N5O12/c18-7(1-6(24)4-33-16(19)31)13(28)20-8(15(29)30)11-9(25)10(26)14(34-11)22-2-5(3-23)12(27)21-17(22)32/h2,6-11,14,23-26H,1,3-4,18H2,(H2,19,31)(H,20,28)(H,29,30)(H,21,27,32) |
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Synonyms | Value | Source |
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2-{[2-amino-1,4-dihydroxy-5-(C-hydroxycarbonimidoyloxy)pentylidene]amino}-2-{3,4-dihydroxy-5-[4-hydroxy-5-(hydroxymethyl)-2-oxo-1,2-dihydropyrimidin-1-yl]oxolan-2-yl}acetate | Generator |
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Chemical Formula | C17H25N5O12 |
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Average Mass | 491.4100 Da |
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Monoisotopic Mass | 491.14997 Da |
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IUPAC Name | 2-[2-amino-5-(carbamoyloxy)-4-hydroxypentanamido]-2-{3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl]oxolan-2-yl}acetic acid |
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Traditional Name | [2-amino-5-(carbamoyloxy)-4-hydroxypentanamido]({3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxo-3H-pyrimidin-1-yl]oxolan-2-yl})acetic acid |
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CAS Registry Number | Not Available |
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SMILES | NC(CC(O)COC(N)=O)C(=O)NC(C1OC(C(O)C1O)N1C=C(CO)C(=O)NC1=O)C(O)=O |
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InChI Identifier | InChI=1S/C17H25N5O12/c18-7(1-6(24)4-33-16(19)31)13(28)20-8(15(29)30)11-9(25)10(26)14(34-11)22-2-5(3-23)12(27)21-17(22)32/h2,6-11,14,23-26H,1,3-4,18H2,(H2,19,31)(H,20,28)(H,29,30)(H,21,27,32) |
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InChI Key | PTLPNIZVMLFTPS-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, 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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. |
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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 | Dipeptides |
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Alternative Parents | |
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Substituents | - Alpha-dipeptide
- 5'-deoxyribonucleoside
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Alpha-amino acid amide
- Glycosyl compound
- N-glycosyl compound
- Alpha-amino acid or derivatives
- Pyrimidone
- N-acyl-amine
- Pyrimidine
- Fatty amide
- Fatty acyl
- Hydropyrimidine
- 1,3-aminoalcohol
- Heteroaromatic compound
- Tetrahydrofuran
- Carbamic acid ester
- Vinylogous amide
- Secondary alcohol
- Carbonic acid derivative
- Carboxamide group
- Secondary carboxylic acid amide
- Amino acid or derivatives
- Urea
- Amino acid
- Lactam
- Carboxylic acid
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Primary amine
- Aromatic alcohol
- Organopnictogen compound
- Organic oxygen compound
- Alcohol
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Primary aliphatic amine
- Amine
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic 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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