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CHEBI:204964 - Pitipeptolide E

ChEBI IDCHEBI:204964
ChEBI NamePitipeptolide E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H63N5O9
Net Charge0
Average Mass794.003
Monoisotopic Mass793.46258
SMILESC#CCCC[C@@H]1OC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)C1(C)C
InChIInChI=1S/C43H63N5O9/c1-11-13-15-22-32-43(8,9)42(55)46-34(26(3)4)39(52)47(10)31(24-29-19-16-14-17-20-29)41(54)57-36(27(5)6)40(53)48-23-18-21-30(48)37(50)45-35(28(7)12-2)38(51)44-25-33(49)56-32/h1,14,16-17,19-20,26-28,30-32,34-36H,12-13,15,18,21-25H2,2-10H3,(H,44,51)(H,45,50)(H,46,55)/t28-,30-,31-,32-,34-,35-,36-/m0/s1
InChIKeyZHHKJHQJBVODGP-NSYLWNNOSA-N
Species of MetaboliteComponentSourceComments
Lyngbya majuscula (ncbitaxon:158786) - PubMed (21843895)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Pitipeptolide E (CHEBI:204964) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S,6S,9S,13S,19S,22S)-6-benzyl-19-[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-3,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
Manual XrefsDatabases
27025722ChemSpider