CHEBI:68058 - protubonine B

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ChEBI Name protubonine B
ChEBI ID CHEBI:68058
Definition An acetate ester obtained by the formal condensation of the hydroxy group of the fungal metabolite protubonine A with acetic acid. It has been isolated from Aspergillus species.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C21H25N3O5
Net Charge 0
Average Mass 399.44030
Monoisotopic Mass 399.17942
InChI InChI=1S/C21H25N3O5/c1-11(2)9-15-19(28)24-17(18(27)22-15)10-21(29-13(4)26)14-7-5-6-8-16(14)23(12(3)25)20(21)24/h5-8,11,15,17,20H,9-10H2,1-4H3,(H,22,27)/t15-,17+,20-,21+/m0/s1
InChIKey RYCLFSRDBHDCQK-APMMZXSISA-N
SMILES CC(C)C[C@@H]1NC(=O)[C@H]2C[C@]3(OC(C)=O)[C@H](N2C1=O)N(C(C)=O)c1ccccc31
Metabolite of Species Details
Aspergillus sp. (NCBI:txid5065) Ethylacetate extract of combined agar media of strain SF 5044 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 )
Biological Role(s): Aspergillus metabolite
Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus .
View more via ChEBI Ontology
ChEBI Ontology
Outgoing protubonine B (CHEBI:68058) has functional parent protubonine A (CHEBI:68057)
protubonine B (CHEBI:68058) has role Aspergillus metabolite (CHEBI:76956)
protubonine B (CHEBI:68058) is a acetamides (CHEBI:22160)
protubonine B (CHEBI:68058) is a acetate ester (CHEBI:47622)
protubonine B (CHEBI:68058) is a dipeptide (CHEBI:46761)
protubonine B (CHEBI:68058) is a organic heterotetracyclic compound (CHEBI:38163)
IUPAC Name
(3S,5aR,10bR,11aR)-6-acetyl-3-(2-methylpropyl)-1,4-dioxo-1,2,3,4,5a,6,11,11a-octahydro-10bH-pyrazino[1',2':1,5]pyrrolo[2,3-b]indol-10b-yl acetate
Registry Number Type Source
21548698 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21366228 PubMed citation Europe PMC
Last Modified
13 January 2014