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CHEBI:200125 - Pullularin B

ChEBI IDCHEBI:200125
ChEBI NamePullularin B
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SubmitterMetaboLights
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FormulaC43H59N5O9
Net Charge0
Average Mass789.971
Monoisotopic Mass789.43128
SMILESCC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(OCC=C(C)C)cc2)C(=O)N(C)[C@@H](CC)C(=O)O[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N1C
InChIInChI=1S/C43H59N5O9/c1-8-28(5)37-39(51)44-32(24-30-17-19-31(20-18-30)56-23-21-27(3)4)40(52)46(6)34(9-2)43(55)57-36(25-29-14-11-10-12-15-29)42(54)48-22-13-16-35(48)38(50)45-33(26-49)41(53)47(37)7/h10-12,14-15,17-21,28,32-37,49H,8-9,13,16,22-26H2,1-7H3,(H,44,51)(H,45,50)/t28-,32-,33-,34-,35-,36+,37-/m0/s1
InChIKeyYIBBWWLNPZDEBJ-MASFKXNCSA-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 B (CHEBI:200125) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3R,6S,9S,12S,15S,18S)-3-benzyl-12-[(2S)-butan-2-yl]-6-ethyl-15-(hydroxymethyl)-7,13-dimethyl-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
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