Record Information |
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Version | 1.0 |
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Created at | 2021-06-22 17:43:34 UTC |
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Updated at | 2021-06-22 17:43:34 UTC |
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NP-MRD ID | NP0043974 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Simplicilliumtide A |
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Description | Simplicilliumtide A belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Simplicilliumtide A is found in Simplicillium obclavatum. It was first documented in 2002 (PMID: 29437326). Based on a literature review a significant number of articles have been published on Simplicilliumtide A (PMID: 27466641) (PMID: 27253005) (PMID: 26389468) (PMID: 26389426). |
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Structure | CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C)C(=O)[C@@H](N)C(C)C)C(=O)NC1=CC=CC=C1C(O)=O InChI=1S/C28H38N4O5/c1-17(2)15-22(25(33)30-21-14-10-9-13-20(21)28(36)37)31-26(34)23(16-19-11-7-6-8-12-19)32(5)27(35)24(29)18(3)4/h6-14,17-18,22-24H,15-16,29H2,1-5H3,(H,30,33)(H,31,34)(H,36,37)/t22-,23+,24-/m0/s1 |
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Synonyms | Value | Source |
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2-{[(2S)-2-{[(2R)-2-[(2S)-2-amino-N,3-dimethylbutanamido]-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}benzoate | Generator |
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Chemical Formula | C28H38N4O5 |
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Average Mass | 510.6350 Da |
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Monoisotopic Mass | 510.28422 Da |
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IUPAC Name | 2-[(2S)-2-[(2R)-2-[(2S)-2-amino-N,3-dimethylbutanamido]-3-phenylpropanamido]-4-methylpentanamido]benzoic acid |
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Traditional Name | 2-[(2S)-2-[(2R)-2-[(2S)-2-amino-N,3-dimethylbutanamido]-3-phenylpropanamido]-4-methylpentanamido]benzoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C)C(=O)[C@@H](N)C(C)C)C(=O)NC1=CC=CC=C1C(O)=O |
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InChI Identifier | InChI=1S/C28H38N4O5/c1-17(2)15-22(25(33)30-21-14-10-9-13-20(21)28(36)37)31-26(34)23(16-19-11-7-6-8-12-19)32(5)27(35)24(29)18(3)4/h6-14,17-18,22-24H,15-16,29H2,1-5H3,(H,30,33)(H,31,34)(H,36,37)/t22-,23+,24-/m0/s1 |
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InChI Key | WVSUPNBMEHZSFN-VXNXHJTFSA-N |
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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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1D NMR | 13C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | 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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Simplicillium obclavatum | Linigton's dataset | - Xiao Liang, Xiao-Yong Zhang, Xu-Hua Nong, Jie Wang, Zhong-Hui Huang, Shu-Hua Qi. Eight linear pep...
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. |
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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 | Peptides |
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Alternative Parents | |
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Substituents | - Alpha peptide
- Valine or derivatives
- Alpha-amino acid amide
- Amphetamine or derivatives
- Alpha-amino acid or derivatives
- Benzoic acid
- Benzoic acid or derivatives
- Benzoyl
- Benzenoid
- N-acyl-amine
- Monocyclic benzene moiety
- Tertiary carboxylic acid amide
- Amino acid
- Carboxamide group
- Amino acid or derivatives
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboximidic acid derivative
- Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Carbonyl group
- Amine
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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