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CHEBI:208250 - Pestahivin

ChEBI IDCHEBI:208250
ChEBI NamePestahivin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H82N8O8
Net Charge0
Average Mass947.276
Monoisotopic Mass946.62556
SMILESCCCC[C@@H](C)C[C@@H]1NC(=O)[C@H](Cc2cnc3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C[C@H](C)CCCC)NC(=O)[C@@H](CCC#N)OC(=O)[C@H](C)N(C)C1=O
InChIInChI=1S/C52H82N8O8/c1-13-15-20-34(7)28-41-49(64)58(10)36(9)52(67)68-45(24-19-25-53)48(63)57-42(29-35(8)21-16-14-2)51(66)59(11)43(27-33(5)6)46(61)55-40(26-32(3)4)50(65)60(12)44(47(62)56-41)30-37-31-54-39-23-18-17-22-38(37)39/h17-18,22-23,31-36,40-45,54H,13-16,19-21,24,26-30H2,1-12H3,(H,55,61)(H,56,62)(H,57,63)/t34-,35-,36+,40+,41+,42+,43+,44+,45-/m1/s1
InChIKeyJZGSPBVWRMFPMC-HGPNIOGMSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsisspecies (ncbitaxon:36460) - DOI (10.1016/0014-5793(95)01453-5)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Pestahivin (CHEBI:208250) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[(2R,5S,8S,11S,14S,17S,20S)-14-(1H-indol-3-ylmethyl)-7,13,19,20-tetramethyl-5,17-bis[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile
Manual XrefsDatabases
9106288ChemSpider