Brevicompanine a
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Formula: C22H29N3O2
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Molecular weight: 367.50
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Smiles: CCC(C)C1C(=O)N2C(CC3(C2NC4=CC=CC=C43)C(C)(C)C=C)C(=O)N1
Brevicompanine a
Names
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Mycotoxin name: Brevicompanine a
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First synonym: Brevicompanine a
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Synonyms: Brevicompanine A,MEGxm0_000247,SCHEMBL3132591,ACon1_002122,BRD-K06433075-001-01-0
Identifiers / External links
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CAS: 001-01-0
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PubChem CID: 10785199
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ChemSpiderID: 8960512
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ChEMBL: CHEMBL3132591
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SCHEMBL: SCHEMBL3132591
Structure
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Smiles: CCC(C)C1C(=O)N2C(CC3(C2NC4=CC=CC=C43)C(C)(C)C=C)C(=O)N1
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Isomeric smiles: CC[C@H](C)[C@@H]1C(=O)N2[C@@H](C[C@@]3([C@H]2NC4=CC=CC=C43)C(C)(C)C=C)C(=O)N1
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Inchi: InChI=1S/C22H29N3O2/c1-6-13(3)17-19(27)25-16(18(26)24-17)12-22(21(4,5)7-2)14-10-8-9-11-15(14)23-20(22)25/h7-11,13,16-17,20,23H,2,6,12H2,1,3-5H3,(H,24,26)/t13-,16-,17+,20-,22+/m0/s1
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Inchikey: XOXYXMVEUVFULA-LUJURKOVSA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C22H29N3O2
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Molecular weight: 367.50
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Monoisotopic mass: 367.22597718
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Fungi
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Fungi id Species 742 Penicillium brevicompactum