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CHEBI:202738 - Symplostatin 1

ChEBI IDCHEBI:202738
ChEBI NameSymplostatin 1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H70N6O6S
Net Charge0
Average Mass799.136
Monoisotopic Mass798.50775
SMILESCCC(C)[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)C(C)C)N(C)C
InChIInChI=1S/C43H70N6O6S/c1-13-28(5)37(48(10)43(53)36(27(3)4)46-41(52)38(47(8)9)29(6)14-2)34(54-11)26-35(50)49-23-18-21-33(49)39(55-12)30(7)40(51)45-32(42-44-22-24-56-42)25-31-19-16-15-17-20-31/h15-17,19-20,22,24,27-30,32-34,36-39H,13-14,18,21,23,25-26H2,1-12H3,(H,45,51)(H,46,52)/t28-,29?,30+,32-,33-,34+,36-,37-,38-,39+/m0/s1
InChIKeyOJSUENRPBJADBN-XBZNCADQSA-N
Species of MetaboliteComponentSourceComments
Symploca hydnoides (ncbitaxon:207924) - PubMed (9748368)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Symplostatin 1 (CHEBI:202738) is a peptide (CHEBI:16670)
IUPAC Name 
(2S)-2-(dimethylamino)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
Manual XrefsDatabases
8525837ChemSpider