Isoroquefortine C
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Formula: C22H23N5O2
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Molecular weight: 389.40
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Smiles: CC(C)(C=C)C12CC3C(=O)NC(=CC4=CN=CN4)C(=O)N3C1NC5=CC=CC=C25
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Type: Indole alkaloid (diketopiperazine)
Isoroquefortine C
Names
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Mycotoxin name: Isoroquefortine C
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First synonym: None
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Synonyms: Roquefortine C,Isoroquefortine C,Roquefortine,58735-64-1,MFCD00133802,CHEBI:182411,DA-54454,C22165,(4E)-4-(1H-Imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Identifiers / External links
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CAS: 58735-64-1
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PubChem CID: 5935070
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ChemSpiderID: 4941441
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Chemical Entities of Biological Interest (CHEBI): CHEBI:182411
Structure
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Smiles: CC(C)(C=C)C12CC3C(=O)NC(=CC4=CN=CN4)C(=O)N3C1NC5=CC=CC=C25
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Isomeric smiles: CC(C)(C=C)C12CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3C1NC5=CC=CC=C25
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Inchi: InChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+
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Inchikey: SPWSUFUPTSJWNG-CXUHLZMHSA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C22H23N5O2
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Molecular weight: 389.40
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Monoisotopic mass: 389.18517499
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Fungi
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Fungi id Species 907 Penicillium roqueforti