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CHEBI:224381 - Naquihexcin E

ChEBI IDCHEBI:224381
ChEBI NameNaquihexcin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H38O19S
Net Charge0
Average Mass842.781
Monoisotopic Mass842.17280
SMILESCOC(=O)C[C@H]1C[C@@]2(S[C@@]34C[C@H](CC(=O)O[C@H]5OC(C(=O)O)=C[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/C39H38O19S/c1-15-38(52)32(48)27-19(6-4-8-21(27)40)30(46)36(38,13-17(55-15)10-25(43)54-3)59-37-14-18(11-26(44)58-35-29(45)23(42)12-24(57-35)34(50)51)56-16(2)39(37,53)33(49)28-20(31(37)47)7-5-9-22(28)41/h4-9,12,15-18,23,29,35,40-42,45,52-53H,10-11,13-14H2,1-3H3,(H,50,51)/t15-,16-,17-,18-,23+,29-,35+,36+,37+,38+,39+/m0/s1
InChIKeyRHPGLEBMYYUIMS-HVTYIPSXSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (31310115)
ChEBI Ontology
Outgoing Relation(s)
Naquihexcin E (CHEBI:224381) is a organic heterotricyclic compound (CHEBI:26979)
Naquihexcin E (CHEBI:224381) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(2R,3S,4R)-2-[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]acetyl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid