| Record Information |
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| Version | 2.0 |
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| Created at | 2025-02-04 15:01:36 UTC |
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| Updated at | 2025-10-22 19:36:17 UTC |
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| NP-MRD ID | NP0350700 |
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| Natural Product DOI | https://doi.org/10.57994/3680 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Gamma-amanitin |
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| Description | Not Available |
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| Structure | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC3=C(NC4=C3C=CC(O)=C4)[S]([O])C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@H](C)O)C(=O)N2 InChI=1S/C39H54N10O13S/c1-5-16(2)31-36(59)42-12-29(54)43-26-15-63(62)38-22(21-7-6-19(51)8-23(21)46-38)10-24(33(56)41-13-30(55)47-31)44-37(60)32(17(3)18(4)50)48-35(58)27-9-20(52)14-49(27)39(61)25(11-28(40)53)45-34(26)57/h6-8,16-18,20,24-27,31-32,46,50-52H,5,9-15H2,1-4H3,(H2,40,53)(H,41,56)(H,42,59)(H,43,54)(H,44,60)(H,45,57)(H,47,55)(H,48,58)/t16-,17-,18-,20+,24-,25-,26-,27-,31?,32-,63?/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C39H54N10O13S |
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| Average Mass | 902.9800 Da |
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| Monoisotopic Mass | 902.35925 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC3=C(NC4=C3C=CC(O)=C4)[S]([O])C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@H](C)O)C(=O)N2 |
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| InChI Identifier | InChI=1S/C39H54N10O13S/c1-5-16(2)31-36(59)42-12-29(54)43-26-15-63(62)38-22(21-7-6-19(51)8-23(21)46-38)10-24(33(56)41-13-30(55)47-31)44-37(60)32(17(3)18(4)50)48-35(58)27-9-20(52)14-49(27)39(61)25(11-28(40)53)45-34(26)57/h6-8,16-18,20,24-27,31-32,46,50-52H,5,9-15H2,1-4H3,(H2,40,53)(H,41,56)(H,42,59)(H,43,54)(H,44,60)(H,45,57)(H,47,55)(H,48,58)/t16-,17-,18-,20+,24-,25-,26-,27-,31?,32-,63?/m0/s1 |
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| InChI Key | WVHGJJRMKGDTEC-WWIOCDONSA-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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| ROESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | adrien.jagora@universite-paris-saclay.fr | Université Paris-Saclay | Adrien Jagora | 2025-02-04 | View Spectrum | | HSQCTOCSY NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | adrien.jagora@universite-paris-saclay.fr | Université Paris-Saclay | Adrien Jagora | 2025-02-04 | View Spectrum | | TOCSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | adrien.jagora@universite-paris-saclay.fr | Université Paris-Saclay | Adrien Jagora | 2025-02-04 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | adrien.jagora@universite-paris-saclay.fr | Université Paris-Saclay | Adrien Jagora | 2025-02-04 | View Spectrum | | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | adrien.jagora@universite-paris-saclay.fr | Université Paris-Saclay | Adrien Jagora | 2025-02-04 | View Spectrum | | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | adrien.jagora@universite-paris-saclay.fr | Université Paris-Saclay | Adrien Jagora | 2025-02-04 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental) | adrien.jagora@universite-paris-saclay.fr | Université Paris-Saclay | Adrien Jagora | 2025-02-04 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental) | adrien.jagora@universite-paris-saclay.fr | Université Paris-Saclay | Adrien Jagora | 2025-02-04 | View Spectrum |
| | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| | 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 | This compound belongs to the class of organic compounds known as amatoxins. These are cyclic peptides containing eight amino acid residues arranged in a macrobicyclic motif. |
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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 | Amatoxins |
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| Alternative Parents | |
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| Substituents | - Amatoxin skeleton
- Alpha-oligopeptide
- Alpha-amino acid or derivatives
- Hydroxyindole
- 3-alkylindole
- Indole
- Indole or derivatives
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Pyrrolidine
- Tertiary carboxylic acid amide
- Carboxamide group
- Lactam
- Primary carboxylic acid amide
- Secondary alcohol
- Secondary carboxylic acid amide
- Sulfoxide
- Azacycle
- Organoheterocyclic compound
- Sulfinyl compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organopnictogen compound
- Carbonyl group
- Alcohol
- 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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