Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 02:10:36 UTC |
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Updated at | 2022-09-05 02:10:36 UTC |
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NP-MRD ID | NP0206079 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (s)-{[(2s,3s,4r)-2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}[(2r,3s,4r,5r)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]acetic acid |
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Description | ZINC25759513 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. (s)-{[(2s,3s,4r)-2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}[(2r,3s,4r,5r)-3,4-dihydroxy-5-(4-hydroxy-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 ZINC25759513. |
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Structure | C[C@@H]([C@H](N)C(O)=N[C@@H]([C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(O)=NC1=O)C(O)=O)[C@@H](O)C1=CC=C(O)C=N1 InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13+,14-,15+,16+,18+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H25N5O10 |
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Average Mass | 495.4450 Da |
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Monoisotopic Mass | 495.16014 Da |
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IUPAC Name | (2S)-2-{[(2S,3S,4R)-2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]acetic acid |
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Traditional Name | (S)-{[(2S,3S,4R)-2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]([C@H](N)C(O)=N[C@@H]([C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(O)=NC1=O)C(O)=O)[C@@H](O)C1=CC=C(O)C=N1 |
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InChI Identifier | InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13+,14-,15+,16+,18+/m0/s1 |
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InChI Key | WWJFFVUVFNBJTN-OOUZXJNLSA-N |
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Experimental Spectra |
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| Not Available | 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 | |
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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
- N-acyl-l-alpha-amino acid
- Alpha-amino acid amide
- Glycosyl compound
- N-glycosyl compound
- Alpha-amino acid or derivatives
- Hydroxypyridine
- Pyrimidone
- Aralkylamine
- Fatty amide
- Hydropyrimidine
- N-acyl-amine
- Pyridine
- Pyrimidine
- Fatty acyl
- Heteroaromatic compound
- Oxolane
- Vinylogous amide
- 1,3-aminoalcohol
- Urea
- Secondary carboxylic acid amide
- Secondary alcohol
- Amino acid or derivatives
- Carboxamide group
- Amino acid
- Lactam
- Azacycle
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Amine
- Alcohol
- Organic oxide
- Organopnictogen compound
- Primary aliphatic amine
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Aromatic alcohol
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Organic oxygen 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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