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CHEBI:8040 - phalloidin

ChEBI IDCHEBI:8040
ChEBI Namephalloidin
Stars
DefinitionA homodetic bicyclic heptapeptide having a sulfide bridge.
Last Modified28 July 2014
DownloadsMolfile
FormulaC35H48N8O11S
Net Charge0
Average Mass788.881
Monoisotopic Mass788.31633
SMILES[H][C@]1([C@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C[C@@](C)(O)CO)NC(=O)[C@]2([H])Cc3c(nc4ccccc34)SC[C@]([H])(NC1=O)C(=O)N1C[C@@H](O)C[C@@]1([H])C(=O)N[C@@H](C)C(=O)N2
InChIInChI=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)/t15-,16-,17-,18-,22-,23-,24-,25-,26+,35+/m0/s1
InChIKeyKPKZJLCSROULON-QKGLWVMZSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
phalloidin (CHEBI:8040) is a homodetic cyclic peptide (CHEBI:24613)
Incoming Relation(s)
tetramethylrhodamine phalloidin (CHEBI:52313) has functional parent phalloidin (CHEBI:8040)
IUPAC Name 
(1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone
Synonyms  Source
PhalloidinKEGG COMPOUND
PhalloidineKEGG COMPOUND
cyclic(L-alanyl-D-threonyl-L-cysteinyl-cis-4-hydroxy-L-prolyl-L-alanyl-2-mercapto-L-tryptophyl-4,5-dihydroxy-L-leucyl), cyclic (3,6)-sulfideChemIDplus
Manual XrefsDatabases
C08439KEGG COMPOUND
C00001519KNApSAcK
Registry NumbersSources
Beilstein:4347460Beilstein
CAS:17466-45-4KEGG COMPOUND
CAS:17466-45-4ChemIDplus