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CHEBI:52732 - phallacidin

ChEBI IDCHEBI:52732
ChEBI Namephallacidin
Stars
DefinitionA homodetic bicyclic heptapeptide having a sulfide bridge.
Last Modified10 July 2009
SubmitterSteve
DownloadsMolfile
FormulaC37H50N8O13S
Net Charge0
Average Mass846.917
Monoisotopic Mass846.32180
SMILES[H][C@]1([C@@H](O)C(=O)O)NC(=O)[C@H](C(C)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/C37H50N8O13S/c1-15(2)25-32(53)44-26(27(48)36(56)57)33(54)41-23-13-59-34-19(18-7-5-6-8-20(18)42-34)10-21(29(50)40-22(30(51)43-25)11-37(4,58)14-46)39-28(49)16(3)38-31(52)24-9-17(47)12-45(24)35(23)55/h5-8,15-17,21-27,42,46-48,58H,9-14H2,1-4H3,(H,38,52)(H,39,49)(H,40,50)(H,41,54)(H,43,51)(H,44,53)(H,56,57)/t16-,17-,21-,22-,23-,24-,25-,26+,27+,37+/m0/s1
InChIKeyKUBDTFZQCYLLGC-VZORSVKHSA-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)
phallacidin (CHEBI:52732) is a homodetic cyclic peptide (CHEBI:24613)
Incoming Relation(s)
BODIPY TR-X phallacidin (CHEBI:52693) has functional parent phallacidin (CHEBI:52732)
IUPAC Name 
(2R)-[(2S,3aS,6S,9S,18R,23R,26S,29S)-29-[(2R)-2,3-dihydroxy-2-methylpropyl]-2-hydroxy-26-isopropyl-6-methyl-4,7,19,22,25,28,31-heptaoxo-1,2,3,3a,4,5,6,7,8,9,10,15,18,19-tetradecahydro-17H-18,9-(epiminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':5,6][1,5,8,11]thiatriazacyclopentadecino[15,14-b]indol-23-yl](hydroxy)acetic acid
Synonym  Source
cyclic(L-alanyl-2-mercapto-L-tryptophyl-4,5-dihydroxy-L-leucyl-L-valyl-erythro-3-hydroxy-D-α-aspartyl-L-cysteinyl-cis-4-hydroxy-L-prolyl) cyclic (2-6)-sulfideChemIDplus
Registry NumbersSources
Beilstein:604129Beilstein
Beilstein:3646204Beilstein
Beilstein:8607640Beilstein
CAS:26645-35-2ChemIDplus