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CHEBI:227417 - Cycloexpansamine B

ChEBI IDCHEBI:227417
ChEBI NameCycloexpansamine B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC25H31N3O5
Net Charge0
Average Mass453.539
Monoisotopic Mass453.22637
SMILESCC1(C)CC(=O)c2c(O)ccc3c2N1C(=O)[C@]31C[C@@]2([N+](=O)[O-])CN3CCC[C@H]3C[C@@H]2C1(C)C
InChIInChI=1S/C25H31N3O5/c1-22(2)11-17(30)19-16(29)8-7-15-20(19)27(22)21(31)25(15)12-24(28(32)33)13-26-9-5-6-14(26)10-18(24)23(25,3)4/h7-8,14,18,29H,5-6,9-13H2,1-4H3/t14-,18+,24+,25-/m0/s1
InChIKeyBODXCOIFDQVMAL-DTKOROOESA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (25966848)
ChEBI Ontology
Outgoing Relation(s)
Cycloexpansamine B (CHEBI:227417) is a quinolines (CHEBI:26513)
IUPAC Name 
(5aS,7S,8aR,9aS)-7'-hydroxy-8,8,11',11'-tetramethyl-5a-nitrospiro[1,2,3,5,6,8a,9,9a-octahydrocyclopenta[]indolizine-7,3'-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene]-2',9'-dione
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