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CHEBI:200369 - Pullularin D

ChEBI IDCHEBI:200369
ChEBI NamePullularin D
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SubmitterMetaboLights
DownloadsMolfile
FormulaC42H57N5O8
Net Charge0
Average Mass759.945
Monoisotopic Mass759.42071
SMILESCC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(OCC=C(C)C)cc2)C(=O)N(C)[C@@H](C)C(=O)O[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N1C
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/h10-12,14-15,17-21,27-29,33-36H,9,13,16,22-25H2,1-8H3,(H,43,48)(H,44,49)/t27-,28-,29-,33-,34-,35+,36-/m0/s1
InChIKeyQETFLADPCPUPIM-MVVOZHGUSA-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)
Pullularin D (CHEBI:200369) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3R,6S,9S,12S,15S,18S)-3-benzyl-12-[(2S)-butan-2-yl]-6,7,13,15-tetramethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
Manual XrefsDatabases
78436610ChemSpider