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CHEBI:201139 - Smenospongimine

ChEBI IDCHEBI:201139
ChEBI NameSmenospongimine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H31NO3
Net Charge0
Average Mass357.494
Monoisotopic Mass357.23039
SMILESC=C1CCC[C@H]2[C@](C)(CC3=C(O)C(NC)=CC(=O)C3=O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C22H31NO3/c1-13-7-6-8-18-21(13,3)10-9-14(2)22(18,4)12-15-19(25)16(23-5)11-17(24)20(15)26/h11,14,18,23,25H,1,6-10,12H2,2-5H3/t14-,18+,21+,22+/m0/s1
InChIKeyXOGVJROLMJBXQL-YVUMSICPSA-N
Species of MetaboliteComponentSourceComments
Escherichia coli (ncbitaxon:562) - PubMed (27109501)
ChEBI Ontology
Outgoing Relation(s)
Smenospongimine (CHEBI:201139) is a benzoquinones (CHEBI:22729)
Smenospongimine (CHEBI:201139) is a orthoquinones (CHEBI:25622)
IUPAC Name 
3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-(methylamino)cyclohexa-3,5-diene-1,2-dione
Manual XrefsDatabases
78440848ChemSpider