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CHEBI:224403 - Naquihexcin I

ChEBI IDCHEBI:224403
ChEBI NameNaquihexcin I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H44O19S
Net Charge0
Average Mass860.840
Monoisotopic Mass860.21975
SMILESCOC(=O)C[C@H]1C[C@@]2(S[C@@]34C[C@H](CCO[C@H]5O[C@@H](C(=O)OC)[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/C40H44O19S/c1-16-39(52)33(49)25-20(7-5-9-22(25)41)31(47)37(39,14-18(57-16)11-12-56-36-29(46)27(44)28(45)30(59-36)35(51)55-4)60-38-15-19(13-24(43)54-3)58-17(2)40(38,53)34(50)26-21(32(38)48)8-6-10-23(26)42/h5-10,16-19,27-30,36,41-42,44-46,52-53H,11-15H2,1-4H3/t16-,17-,18-,19-,27+,28+,29-,30+,36-,37+,38+,39+,40+/m0/s1
InChIKeyWYDHMMBHPJYTCQ-TVVNOWEWSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (31310115)
ChEBI Ontology
Outgoing Relation(s)
Naquihexcin I (CHEBI:224403) is a benzochromenone (CHEBI:64986)
Naquihexcin I (CHEBI:224403) is a glycoside (CHEBI:24400)
IUPAC Name 
methyl (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-carboxylate