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CHEBI:224398 - Naquihexcin H

ChEBI IDCHEBI:224398
ChEBI NameNaquihexcin H
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H42O21S
Net Charge0
Average Mass890.822
Monoisotopic Mass890.19393
SMILESCOC(=O)C[C@H]1C[C@@]2(S[C@@]34C[C@H](CC(=O)OC)O[C@@H](C)[C@@]3(O)C(=O)c3c(ccc(O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)c3O)C4=O)C(=O)c3cccc(O)c3C(=O)[C@]2(O)[C@H](C)O1
InChIInChI=1S/C40H42O21S/c1-14-39(54)33(50)24-18(6-5-7-20(24)41)31(48)37(39,12-16(58-14)10-22(42)56-3)62-38-13-17(11-23(43)57-4)59-15(2)40(38,55)34(51)25-19(32(38)49)8-9-21(26(25)44)60-36-29(47)27(45)28(46)30(61-36)35(52)53/h5-9,14-17,27-30,36,41,44-47,54-55H,10-13H2,1-4H3,(H,52,53)/t14-,15-,16-,17-,27+,28+,29-,30+,36-,37+,38+,39+,40+/m0/s1
InChIKeyYKYYSFPTRCUBFI-MTMWHFOQSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (31310115)
ChEBI Ontology
Outgoing Relation(s)
Naquihexcin H (CHEBI:224398) is a benzochromenone (CHEBI:64986)
Naquihexcin H (CHEBI:224398) is a glycoside (CHEBI:24400)
IUPAC Name 
(2R,3R,4R,5S,6R)-6-[[(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-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-8-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid