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CHEBI:221409 - Pullularin E

ChEBI IDCHEBI:221409
ChEBI NamePullularin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H57N5O8
Net Charge0
Average Mass759.945
Monoisotopic Mass759.42071
SMILESC=C(C)CCOc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)C(Cc3ccccc3)OC(=O)[C@H](C)N(C)C2=O)cc1
InChIInChI=1S/C42H57N5O8/c1-9-27(4)36-38(49)44-33(24-31-17-19-32(20-18-31)54-23-21-26(2)3)40(51)45(7)29(6)42(53)55-35(25-30-14-11-10-12-15-30)41(52)47-22-13-16-34(47)37(48)43-28(5)39(50)46(36)8/h10-12,14-15,17-20,27-29,33-36H,2,9,13,16,21-25H2,1,3-8H3,(H,43,48)(H,44,49)/t27-,28-,29-,33-,34-,35?,36-/m0/s1
InChIKeySDUUWTNLMDCMFD-ZOPCHVBZSA-N
Species of MetaboliteComponentSourceComments
Clonostachys rosea (ncbitaxon:29856) - PubMed (22822358)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Pullularin E (CHEBI:221409) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(6S,9S,12S,15S,18S)-3-benzyl-12-[(2S)-butan-2-yl]-6,7,13,15-tetramethyl-9-[[4-(3-methylbut-3-enoxy)phenyl]methyl]-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
Manual XrefsDatabases
29214594ChemSpider