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CHEBI:226644 - Pullularin C

ChEBI IDCHEBI:226644
ChEBI NamePullularin C
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SubmitterMetaboLights
DownloadsMolfile
FormulaC41H55N5O9
Net Charge0
Average Mass761.917
Monoisotopic Mass761.39998
SMILESCC(C)=CCOc1ccc(C[C@@H]2NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc3ccccc3)OC(=O)[C@H](C)N(C)C2=O)cc1
InChIInChI=1S/C41H55N5O9/c1-25(2)19-21-54-30-17-15-29(16-18-30)22-31-38(50)44(6)27(5)41(53)55-34(23-28-12-9-8-10-13-28)40(52)46-20-11-14-33(46)36(48)43-32(24-47)39(51)45(7)35(26(3)4)37(49)42-31/h8-10,12-13,15-19,26-27,31-35,47H,11,14,20-24H2,1-7H3,(H,42,49)(H,43,48)/t27-,31-,32-,33-,34+,35-/m0/s1
InChIKeyUSJIVQZWXRFTGT-AHBRDIEGSA-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 C (CHEBI:226644) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3R,6S,9S,12S,15S,18S)-3-benzyl-15-(hydroxymethyl)-6,7,13-trimethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-12-propan-2-yl-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
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28648043ChemSpider