Phalloidin
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Formula: C35H48N8O11S
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Molecular weight: 788.90
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Smiles: CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C)C(C)O
Phalloidin
Names
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Mycotoxin name: Phalloidin
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First synonym: Phalloidin
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Synonyms: PHALLOIDIN,17466-45-4,SCHEMBL39329,GTPL4736,DTXSID3037254,NSC523214,NSC-523214,SMP1_000234,LS-15367,Phalloidin from Amanita phalloides, >=90%,J-011024,(2,3-dihydroxy-2-methyl-propyl)-hydroxy-(1-hydroxyethyl)-dimethyl-[?]heptone,28-(2,3-dihydroxy-2-methylpropyl)-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0^{3,11}.0^{4,9}.0^{16,20}]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone,Cyclic(L-alanyl-D-threonyl-L-cysteinyl-cis-4-hydroxy-L-prolyl-L-alanyl-2-mercapto-L-tryptophyl-4, cyclic (3.fwdarw.6)-sulfide,Cyclo(L-alanyl-2-mercapto-L-tryptophanyl-4,5-dihydroxy-L-leucyl-L-alanyl-threonyl-cysteinyl-L-cis-4-hydroxy-L-prolyl, cyclic (2, 6)-sulfide
Identifiers / External links
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CAS: 17466-45-4
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PubChem CID: 4752
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ChEMBL: CHEMBL39329
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CompTox Chemicals Dashboard (DTXSID): DTXSID3037254
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SCHEMBL: SCHEMBL39329
Structure
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Smiles: CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C)C(C)O
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Isomeric smiles: CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C)C(C)O
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Inchi: InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)
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Inchikey: KPKZJLCSROULON-UHFFFAOYSA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C35H48N8O11S
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Molecular weight: 788.90
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Monoisotopic mass: 788.31632555
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Fungi
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Fungi id Species 66 Amanita ocreata