| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-29 06:38:08 UTC |
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| Updated at | 2022-04-29 06:38:08 UTC |
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| NP-MRD ID | NP0086319 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Glycylalanylprolylmethionylphenylalanylvalinamide |
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| Description | H-Gly-Ala-Pro-Met-Phe-Val-NH2 belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Glycylalanylprolylmethionylphenylalanylvalinamide is found in Mytilus edulis . Based on a literature review very few articles have been published on H-Gly-Ala-Pro-Met-Phe-Val-NH2. |
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| Structure | CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(N)=O InChI=1S/C29H45N7O6S/c1-17(2)24(25(31)38)35-27(40)21(15-19-9-6-5-7-10-19)34-26(39)20(12-14-43-4)33-28(41)22-11-8-13-36(22)29(42)18(3)32-23(37)16-30/h5-7,9-10,17-18,20-22,24H,8,11-16,30H2,1-4H3,(H2,31,38)(H,32,37)(H,33,41)(H,34,39)(H,35,40)/t18-,20-,21-,22-,24-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C29H45N7O6S |
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| Average Mass | 619.7800 Da |
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| Monoisotopic Mass | 619.31520 Da |
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| IUPAC Name | (2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-(2-aminoacetamido)propanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanamido]-3-phenylpropanamido]-3-methylbutanamide |
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| Traditional Name | (2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-(2-aminoacetamido)propanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanamido]-3-phenylpropanamido]-3-methylbutanamide |
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| CAS Registry Number | Not Available |
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| SMILES | CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(N)=O |
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| InChI Identifier | InChI=1S/C29H45N7O6S/c1-17(2)24(25(31)38)35-27(40)21(15-19-9-6-5-7-10-19)34-26(39)20(12-14-43-4)33-28(41)22-11-8-13-36(22)29(42)18(3)32-23(37)16-30/h5-7,9-10,17-18,20-22,24H,8,11-16,30H2,1-4H3,(H2,31,38)(H,32,37)(H,33,41)(H,34,39)(H,35,40)/t18-,20-,21-,22-,24-/m0/s1 |
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| InChI Key | WSOXREPRCVQMSJ-YTZISMEFSA-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 | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. |
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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 | Oligopeptides |
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| Alternative Parents | |
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| Substituents | - Alpha-oligopeptide
- Phenylalanine or derivatives
- Methionine or derivatives
- Valine or derivatives
- Proline or derivatives
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- N-substituted-alpha-amino acid
- Alpha-amino acid or derivatives
- Amphetamine or derivatives
- N-acylpyrrolidine
- Pyrrolidine carboxylic acid or derivatives
- Pyrrolidine-2-carboxamide
- Monocyclic benzene moiety
- Fatty amide
- N-acyl-amine
- Fatty acyl
- Benzenoid
- Pyrrolidine
- Tertiary carboxylic acid amide
- Secondary carboxylic acid amide
- Primary carboxylic acid amide
- Amino acid or derivatives
- Carboxamide group
- Organoheterocyclic compound
- Dialkylthioether
- Sulfenyl compound
- Thioether
- Azacycle
- Amine
- Organopnictogen compound
- Primary aliphatic amine
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic nitrogen compound
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Organosulfur compound
- Primary amine
- 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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