Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 14:16:48 UTC |
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Updated at | 2022-09-05 14:16:48 UTC |
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NP-MRD ID | NP0214860 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}[(2r,3s,4r,5r)-3,4-dihydroxy-5-[4-hydroxy-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]acetic acid |
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Description | C06692 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-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}[(2r,3s,4r,5r)-3,4-dihydroxy-5-[4-hydroxy-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]acetic acid is found in Streptomyces cacaoi. Based on a literature review very few articles have been published on C06692. |
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Structure | NC(C(O)C(O)COC(O)=N)C(O)=NC([C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(CO)C(O)=NC1=O)C(O)=O InChI=1S/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,23-27H,2-3,18H2,(H2,19,32)(H,20,29)(H,30,31)(H,21,28,33)/t5?,6?,7?,8?,9-,10+,11+,14+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C17H25N5O13 |
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Average Mass | 507.4090 Da |
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Monoisotopic Mass | 507.14489 Da |
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IUPAC Name | 2-{[2-amino-1,3,4-trihydroxy-5-(C-hydroxycarbonimidoyloxy)pentylidene]amino}-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-hydroxy-5-(hydroxymethyl)-2-oxo-1,2-dihydropyrimidin-1-yl]oxolan-2-yl]acetic acid |
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Traditional Name | {[2-amino-1,3,4-trihydroxy-5-(C-hydroxycarbonimidoyloxy)pentylidene]amino}[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-hydroxy-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | NC(C(O)C(O)COC(O)=N)C(O)=NC([C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(CO)C(O)=NC1=O)C(O)=O |
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InChI Identifier | InChI=1S/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,23-27H,2-3,18H2,(H2,19,32)(H,20,29)(H,30,31)(H,21,28,33)/t5?,6?,7?,8?,9-,10+,11+,14+/m0/s1 |
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InChI Key | YFZNSPMAOIVQRP-KHZLDBTCSA-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
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Glycosyl compound
- N-glycosyl compound
- Alpha-amino acid or derivatives
- Pyrimidone
- Fatty amide
- Hydropyrimidine
- N-acyl-amine
- Fatty acyl
- Pyrimidine
- 1,3-aminoalcohol
- Heteroaromatic compound
- Oxolane
- Vinylogous amide
- Carbamic acid ester
- Urea
- Secondary carboxylic acid amide
- Secondary alcohol
- Amino acid or derivatives
- Carboxamide group
- Amino acid
- Lactam
- Carboxylic acid
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Monocarboxylic acid or derivatives
- Amine
- Alcohol
- Hydrocarbon derivative
- Primary aliphatic amine
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Carbonyl group
- Organic nitrogen compound
- Aromatic alcohol
- Primary alcohol
- Primary amine
- Organic oxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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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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