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CHEBI:210211 - Naquihexcin A

ChEBI IDCHEBI:210211
ChEBI NameNaquihexcin A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC39H40O18S
Net Charge0
Average Mass828.798
Monoisotopic Mass828.19354
SMILESCOC(=O)C[C@H]1C[C@@]2(S[C@@]34C[C@H](CCO[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/C39H40O18S/c1-16-38(51)32(47)27-20(6-4-8-22(27)40)30(45)36(38,14-18(55-16)10-11-54-35-29(44)24(42)13-25(57-35)34(49)50)58-37-15-19(12-26(43)53-3)56-17(2)39(37,52)33(48)28-21(31(37)46)7-5-9-23(28)41/h4-9,13,16-19,24,29,35,40-42,44,51-52H,10-12,14-15H2,1-3H3,(H,49,50)/t16-,17-,18-,19-,24+,29-,35-,36+,37+,38+,39+/m0/s1
InChIKeyTUFQKXHDMLHEAD-KMWCMRFGSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies HDN-10-293 (ncbitaxon:1834420) - PubMed (27341525)
ChEBI Ontology
Outgoing Relation(s)
Naquihexcin A (CHEBI:210211) is a organic heterotricyclic compound (CHEBI:26979)
Naquihexcin A (CHEBI:210211) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(2S,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]ethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
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