CHEBI:212649 - Brevicompanine 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 Brevicompanine B
ChEBI ID CHEBI:212649
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H29N3O2
Net Charge 0
Average Mass 367.493
Monoisotopic Mass 367.22598
InChI InChI=1S/C22H29N3O2/c1-6-21(4,5)22-12-17-18(26)23-16(11-13(2)3)19(27)25(17)20(22)24-15-10-8-7-9-14(15)22/h6-10,13,16-17,20,24H,1,11-12H2,2-5H3,(H,23,26)/t16-,17+,20+,22-/m1/s1
InChIKey HAXPBJUEOMQIJN-HBCLNWRISA-N
SMILES O=C1N2[C@@H]3NC=4C=CC=CC4[C@]3(C(C=C)(C)C)C[C@H]2C(=O)N[C@@H]1CC(C)C
Metabolite of Species Details
Penicilliumspecies (NCBI:txid5081) See: DOI
ChEBI Ontology
Outgoing Brevicompanine B (CHEBI:212649) is a pyrroloindole (CHEBI:48133)
IUPAC Name
(1S,4R,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Manual Xref Database
8960513 ChemSpider
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