Spirotryprostatin a
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Formula: C22H25N3O4
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Molecular weight: 395.50
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Smiles: CC(=CC1C2(CC3N1C(=O)C4CCCN4C3=O)C5=C(C=C(C=C5)OC)NC2=O)C
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Type: Diketopiperazine
Spirotryprostatin a
Names
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Mycotoxin name: Spirotryprostatin a
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First synonym: Spirotryprostatin a
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Synonyms: spirotryprostatin A,(3S,3'S,5'aS,10'aS)-6-Methoxy-3'-(2-methylprop-1-enyl)spiro[1H-indole-3,2'-3,5a,6,7,8,10a-hexahydro-1H-dipyrrolo[1,2-c:1',4'-f]pyrazine]-2,5',10'-trione,CHEMBL549475,SCHEMBL2632404
Identifiers / External links
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CAS: 182234-25-9
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PubChem CID: 10408374
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ChEMBL: CHEMBL549475,CHEMBL2632404
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Chemical Entities of Biological Interest (CHEBI): CHEBI:197725
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CompTox Chemicals Dashboard (DTXSID): DTXSID501046361
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SCHEMBL: SCHEMBL2632404
Structure
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Smiles: CC(=CC1C2(CC3N1C(=O)C4CCCN4C3=O)C5=C(C=C(C=C5)OC)NC2=O)C
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Isomeric smiles: CC(=C[C@H]1[C@]2(C[C@@H]3N1C(=O)[C@@H]4CCCN4C3=O)C5=C(C=C(C=C5)OC)NC2=O)C
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Inchi: InChI=1S/C22H25N3O4/c1-12(2)9-18-22(14-7-6-13(29-3)10-15(14)23-21(22)28)11-17-19(26)24-8-4-5-16(24)20(27)25(17)18/h6-7,9-10,16-18H,4-5,8,11H2,1-3H3,(H,23,28)/t16-,17-,18-,22-/m0/s1
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Inchikey: MQJKGSIAJNXSCM-ORGXJRBJSA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C22H25N3O4
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Molecular weight: 395.50
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Monoisotopic mass: 395.18450629
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Fungi
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Fungi id Species 134 Aspergillus fumigatus