CHEBI:201139 - Smenospongimine

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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 Smenospongimine
ChEBI ID CHEBI:201139
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H31NO3
Net Charge 0
Average Mass 357.494
Monoisotopic Mass 357.23039
InChI InChI=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
InChIKey XOGVJROLMJBXQL-YVUMSICPSA-N
SMILES O=C1C(=O)C=C(NC)C(=C1C[C@]2([C@H]3[C@@](C(=C)CCC3)(CC[C@@H]2C)C)C)O
Metabolite of Species Details
Escherichia coli (NCBI:txid562) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
78440848 ChemSpider
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