| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 10:26:54 UTC |
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| Updated at | 2022-04-28 10:26:54 UTC |
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| NP-MRD ID | NP0066249 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Marcfortine C |
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| Description | Marcfortine C belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Marcfortine C is found in Penicillium roqueforti and Penicillium roqueforti strain B26. Marcfortine C was first documented in 2007 (PMID: 18596842). Based on a literature review a small amount of articles have been published on Marcfortine C (PMID: 32525684) (PMID: 24083654). |
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| Structure | CC1(C)[C@@H]2C[C@]34CCCCN3C[C@@]2(C[C@@]11C(=O)NC2=C1C=CC1=C2C=CC(C)(C)O1)NC4=O InChI=1S/C27H33N3O3/c1-23(2)11-9-16-18(33-23)8-7-17-20(16)28-22(32)27(17)14-25-15-30-12-6-5-10-26(30,21(31)29-25)13-19(25)24(27,3)4/h7-9,11,19H,5-6,10,12-15H2,1-4H3,(H,28,32)(H,29,31)/t19-,25+,26-,27+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C27H33N3O3 |
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| Average Mass | 447.5790 Da |
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| Monoisotopic Mass | 447.25219 Da |
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| IUPAC Name | (1'S,3R,8'S,10'S)-7,7,11',11'-tetramethyl-2,7-dihydro-1H-3',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,12'-tetracyclo[6.5.2.0^{1,10}.0^{3,8}]pentadecane]-2,15'-dione |
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| Traditional Name | (1'S,3R,8'S,10'S)-7,7,11',11'-tetramethyl-1H-3',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,12'-tetracyclo[6.5.2.0^{1,10}.0^{3,8}]pentadecane]-2,15'-dione |
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| CAS Registry Number | Not Available |
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| SMILES | CC1(C)[C@@H]2C[C@]34CCCCN3C[C@@]2(C[C@@]11C(=O)NC2=C1C=CC1=C2C=CC(C)(C)O1)NC4=O |
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| InChI Identifier | InChI=1S/C27H33N3O3/c1-23(2)11-9-16-18(33-23)8-7-17-20(16)28-22(32)27(17)14-25-15-30-12-6-5-10-26(30,21(31)29-25)13-19(25)24(27,3)4/h7-9,11,19H,5-6,10,12-15H2,1-4H3,(H,28,32)(H,29,31)/t19-,25+,26-,27+/m0/s1 |
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| InChI Key | MEDWEEBWLKOHES-DWJNZRAMSA-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 alpha amino acid amides. These are amide derivatives of alpha amino acids. |
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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 | Alpha amino acid amides |
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| Alternative Parents | |
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| Substituents | - Alpha-amino acid amide
- 2,2-dimethyl-1-benzopyran
- Azaspirodecane
- Benzopyran
- Piperazino-1,2-a-piperidine
- 1-benzopyran
- Quinolizidine
- Indole or derivatives
- Dihydroindole
- Alkyl aryl ether
- Delta-lactam
- Aralkylamine
- N-alkylpiperazine
- Piperidinone
- 1,4-diazinane
- Piperazine
- Benzenoid
- Piperidine
- Secondary carboxylic acid amide
- Tertiary amine
- Tertiary aliphatic amine
- Carboxamide group
- Lactam
- Organoheterocyclic compound
- Azacycle
- Ether
- Oxacycle
- Amine
- Organic nitrogen compound
- Organonitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic 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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