CHEBI:211993 - Beauverolide Jb

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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 Beauverolide Jb
ChEBI ID CHEBI:211993
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C35H46N4O5
Net Charge 0
Average Mass 602.776
Monoisotopic Mass 602.34682
InChI InChI=1S/C35H46N4O5/c1-5-6-12-23(4)31-20-32(40)37-29(19-25-21-36-27-16-11-10-15-26(25)27)34(42)38-28(18-24-13-8-7-9-14-24)33(41)39-30(17-22(2)3)35(43)44-31/h7-11,13-16,21-23,28-31,36H,5-6,12,17-20H2,1-4H3,(H,37,40)(H,38,42)(H,39,41)/t23-,28-,29-,30+,31-/m0/s1
InChIKey OLNIDJKACOTPMU-NLBHBUGGSA-N
SMILES O=C1O[C@H]([C@H](CCCC)C)CC(=O)N[C@@H](CC=2C3=C(C=CC=C3)NC2)C(N[C@H](C(N[C@@H]1CC(C)C)=O)CC4=CC=CC=C4)=O
Metabolite of Species Details
Cordyceps javanica (NCBI:txid43265) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Beauverolide Jb (CHEBI:211993) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3R,6S,9S,13S)-6-benzyl-13-[(2S)-hexan-2-yl]-9-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone