EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:224408 - Naquihexcin J

ChEBI IDCHEBI:224408
ChEBI NameNaquihexcin J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H42O19S
Net Charge0
Average Mass846.813
Monoisotopic Mass846.20410
SMILESCOC(=O)C[C@H]1C[C@@]2(S[C@@]34C[C@H](CCO[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)O[C@@H](C)[C@@]3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)[C@]2(O)[C@H](C)O1
InChIInChI=1S/C39H42O19S/c1-15-38(52)32(48)24-19(6-4-8-21(24)40)30(46)36(38,13-17(56-15)10-11-55-35-28(45)26(43)27(44)29(58-35)34(50)51)59-37-14-18(12-23(42)54-3)57-16(2)39(37,53)33(49)25-20(31(37)47)7-5-9-22(25)41/h4-9,15-18,26-29,35,40-41,43-45,52-53H,10-14H2,1-3H3,(H,50,51)/t15-,16-,17-,18-,26+,27+,28-,29+,35-,36+,37+,38+,39+/m0/s1
InChIKeyLCLNCYJYRZHLDP-MADLVQMOSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (31310115)
ChEBI Ontology
Outgoing Relation(s)
Naquihexcin J (CHEBI:224408) is a benzochromenone (CHEBI:64986)
Naquihexcin J (CHEBI:224408) is a glycoside (CHEBI:24400)
IUPAC Name 
(2R,3R,4R,5S,6S)-6-[2-[(1S,3S,4aS,10aR)-4a-[[(1S,3S,4aS,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid