EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:224377 - Naquihexcin D

ChEBI IDCHEBI:224377
ChEBI NameNaquihexcin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H40O20S
Net Charge0
Average Mass860.796
Monoisotopic Mass860.18336
SMILESCOC(=O)C[C@H]1C[C@@]2(S[C@@]34C[C@H](CC(=O)O[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/C39H40O20S/c1-14-38(53)32(49)24-18(6-4-8-20(24)40)30(47)36(38,12-16(56-14)10-22(42)55-3)60-37-13-17(11-23(43)58-35-28(46)26(44)27(45)29(59-35)34(51)52)57-15(2)39(37,54)33(50)25-19(31(37)48)7-5-9-21(25)41/h4-9,14-17,26-29,35,40-41,44-46,53-54H,10-13H2,1-3H3,(H,51,52)/t14-,15-,16-,17-,26+,27+,28-,29+,35-,36+,37+,38+,39+/m0/s1
InChIKeyIETQXCNHKBAXCQ-GSJPLEPMSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (31310115)
ChEBI Ontology
Outgoing Relation(s)
Naquihexcin D (CHEBI:224377) is a organic heterotricyclic compound (CHEBI:26979)
Naquihexcin D (CHEBI:224377) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(2R,3R,4R,5S,6R)-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]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid