CHEBI:204060 - Exumolide B

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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 Exumolide B
ChEBI ID CHEBI:204060
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H53N5O7
Net Charge 0
Average Mass 715.892
Monoisotopic Mass 715.39450
InChI InChI=1S/C40H53N5O7/c1-25(2)21-29-35(46)41-30(23-27-13-7-5-8-14-27)36(47)43-31(24-28-15-9-6-10-16-28)38(49)45-20-12-18-33(45)40(51)52-34(22-26(3)4)39(50)44-19-11-17-32(44)37(48)42-29/h5-10,13-16,25-26,29-34H,11-12,17-24H2,1-4H3,(H,41,46)(H,42,48)(H,43,47)/t29-,30-,31-,32-,33-,34-/m0/s1
InChIKey UKNLOTSPGMNMKR-CVUOCSEZSA-N
SMILES O=C1N2[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N3[C@H](C(O[C@H]1CC(C)C)=O)CCC3)=O)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(C)C)CCC2
Metabolite of Species Details
Scytalidiumspecies (NCBI:txid1715249) See: DOI
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 Exumolide B (CHEBI:204060) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S,6S,12S,15S,18S,21S)-12,15-dibenzyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentazatricyclo[19.3.0.06,10]tetracosane-2,5,11,14,17,20-hexone
Manual Xref Database
8803978 ChemSpider
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