CHEBI:224403 - Naquihexcin I

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Naquihexcin I
ChEBI ID CHEBI:224403
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C40H44O19S
Net Charge 0
Average Mass 860.830
Monoisotopic Mass 860.21975
InChI InChI=1S/C40H44O19S/c1-16-39(52)33(49)25-20(7-5-9-22(25)41)31(47)37(39,14-18(57-16)11-12-56-36-29(46)27(44)28(45)30(59-36)35(51)55-4)60-38-15-19(13-24(43)54-3)58-17(2)40(38,53)34(50)26-21(32(38)48)8-6-10-23(26)42/h5-10,16-19,27-30,36,41-42,44-46,52-53H,11-15H2,1-4H3/t16-,17-,18-,19-,27+,28+,29-,30+,36-,37+,38+,39+,40+/m0/s1
InChIKey WYDHMMBHPJYTCQ-TVVNOWEWSA-N
SMILES S([C@]12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)OC)C)=O)[C@]45C(=O)C6=C(C(O)=CC=C6)C([C@]4(O)[C@@H](O[C@H](C5)CCO[C@H]7O[C@@H](C(=O)OC)[C@H](O)[C@H]([C@@H]7O)O)C)=O
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing Naquihexcin I (CHEBI:224403) is a benzochromenone (CHEBI:64986)
Naquihexcin I (CHEBI:224403) is a glycoside (CHEBI:24400)
IUPAC Name
methyl (2R,3R,4R,5S,6S)-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]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate