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CHEBI:224372 - Naquihexcin C

ChEBI IDCHEBI:224372
ChEBI NameNaquihexcin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H42O20S
Net Charge0
Average Mass874.823
Monoisotopic Mass874.19901
SMILESCOC(=O)C[C@H]1C[C@@]2(S[C@@]34C[C@H](CC(=O)O[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/C40H42O20S/c1-15-39(53)33(50)25-19(7-5-9-21(25)41)31(48)37(39,13-17(57-15)11-23(43)55-3)61-38-14-18(12-24(44)59-36-29(47)27(45)28(46)30(60-36)35(52)56-4)58-16(2)40(38,54)34(51)26-20(32(38)49)8-6-10-22(26)42/h5-10,15-18,27-30,36,41-42,45-47,53-54H,11-14H2,1-4H3/t15-,16-,17-,18-,27+,28+,29-,30+,36-,37+,38+,39+,40+/m0/s1
InChIKeyLPURMMXUUTWHLP-SUWHOYOOSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (31310115)
ChEBI Ontology
Outgoing Relation(s)
Naquihexcin C (CHEBI:224372) is a organic heterotricyclic compound (CHEBI:26979)
Naquihexcin C (CHEBI:224372) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
methyl (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-carboxylate