CHEBI:199238 - Pullularin A

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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 A
ChEBI ID CHEBI:199238
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C42H57N5O9
Net Charge 0
Average Mass 775.944
Monoisotopic Mass 775.41563
InChI InChI=1S/C42H57N5O9/c1-8-27(4)36-38(50)43-32(23-30-16-18-31(19-17-30)55-22-20-26(2)3)39(51)45(6)28(5)42(54)56-35(24-29-13-10-9-11-14-29)41(53)47-21-12-15-34(47)37(49)44-33(25-48)40(52)46(36)7/h9-11,13-14,16-20,27-28,32-36,48H,8,12,15,21-25H2,1-7H3,(H,43,50)(H,44,49)/t27-,28-,32-,33-,34-,35+,36-/m0/s1
InChIKey BUMLCRVQYPLJEH-LRTXEJQWSA-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)CO)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 A (CHEBI:199238) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3R,6S,9S,12S,15S,18S)-3-benzyl-12-[(2S)-butan-2-yl]-15-(hydroxymethyl)-6,7,13-trimethyl-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
28284235 ChemSpider
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