Isochanoclavine-i
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Formula: C16H20N2O
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Molecular weight: 256.34
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Smiles: CC(=CC1C(CC2=CNC3=CC=CC1=C23)NC)CO
Isochanoclavine-i
Names
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Mycotoxin name: Isochanoclavine-i
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First synonym: Isochanoclavine i
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Synonyms: Isochanoclavine I,UNII-K0POV5NPT2,K0POV5NPT2,(+/-)-Isochanoclavine I,1150-44-3,(Z)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol,Isochanoclavine,Isochanoclavin-I,SCHEMBL1259353,2-Propen-1-ol, 2-methyl-3-(1,3,4,5-tetrahydro-4-(methylamino)benz(cd)indol-5-yl)-, (4R-(alpha,5beta(Z)))-
Identifiers / External links
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CAS: 1150-44-3
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PubChem CID: 11118684
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ChemSpiderID: 9293816
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ChEMBL: CHEMBL1259353
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US FDA (UNII): UNII-K0POV5NPT2
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SCHEMBL: SCHEMBL1259353
Structure
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Smiles: CC(=CC1C(CC2=CNC3=CC=CC1=C23)NC)CO
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Isomeric smiles: C/C(=C/[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)/CO
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Inchi: InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6-/t13-,15-/m1/s1
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Inchikey: SAHHMCVYMGARBT-NFNYYWLXSA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C16H20N2O
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Molecular weight: 256.34
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Monoisotopic mass: 256.157563266
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Fungi
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Fungi id Species 367 Claviceps purpurea