Alpha-Amanitin

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 217
Total Number of Articles : 199
PubChem 9543442
Molecular Formula

C39H54N10O14S

SMILES

CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2C[S@@](=O)C3=C(C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC2=O)CC(=O)N)O)[C@@H](C)[C@H](CO)O)C5=C(N3)C=C(C=C5)O

InChI

InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/t16-,17-,19+,23-,24-,25-,26-,27-,31-,32-,64+/m0/s1

synonyms
  • alpha-amanitin
  • alpha-Amatoxin
  • alpha-Amanitine
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Properties
Property Value
MW 919.0 g/mol
HBD 13
HBA 15
Rotatable Bond Count 7
Exact Mass 918.35416761 g/mol
Monoisotopic Mass 918.35416761 g/mol
Heavy Atom Count 64
Isotope Atom Count 0
Atom Stereo Count 11
Covalent Unit Count 1
Complexity 1840
xlogp -4.4
Topological Polar Surface Area 400