CHEBI:182919 - Smenospongiarine

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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 Smenospongiarine
ChEBI ID CHEBI:182919
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H39NO3
Net Charge 0
Average Mass 413.602
Monoisotopic Mass 413.29299
InChI InChI=1S/C26H39NO3/c1-16(2)11-13-27-20-14-21(28)24(30)19(23(20)29)15-26(6)18(4)10-12-25(5)17(3)8-7-9-22(25)26/h14,16,18,22,27,29H,3,7-13,15H2,1-2,4-6H3/t18-,22+,25+,26+/m0/s1
InChIKey QAIBXYQYLGUGJG-DVBYZVISSA-N
SMILES OC1=C(C[C@]2([C@]3([C@](CC[C@@H]2C)(C(CCC3)=C)C)[H])C)C(=O)C(=O)C=C1NCCC(C)C
ChEBI Ontology
Outgoing Smenospongiarine (CHEBI:182919) is a benzoquinones (CHEBI:22729)
Smenospongiarine (CHEBI:182919) 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-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione
Manual Xref Database
9917196 ChemSpider
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