CHEBI:200369 - Pullularin D

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Pullularin D
ChEBI ID CHEBI:200369
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C42H57N5O8
Net Charge 0
Average Mass 759.945
Monoisotopic Mass 759.42071
InChI InChI=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
InChIKey QETFLADPCPUPIM-MVVOZHGUSA-N
SMILES O=C1O[C@@H](C(=O)N2[C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H](C(N([C@H]1C)C)=O)CC3=CC=C(OCC=C(C)C)C=C3)=O)[C@H](CC)C)C)C)CCC2)CC4=CC=CC=C4
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing 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 Xref Database
78436610 ChemSpider
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