CHEBI:224381 - Naquihexcin E

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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 E
ChEBI ID CHEBI:224381
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H38O19S
Net Charge 0
Average Mass 842.770
Monoisotopic Mass 842.17280
InChI InChI=1S/C39H38O19S/c1-15-38(52)32(48)27-19(6-4-8-21(27)40)30(46)36(38,13-17(55-15)10-25(43)54-3)59-37-14-18(11-26(44)58-35-29(45)23(42)12-24(57-35)34(50)51)56-16(2)39(37,53)33(49)28-20(31(37)47)7-5-9-22(28)41/h4-9,12,15-18,23,29,35,40-42,45,52-53H,10-11,13-14H2,1-3H3,(H,50,51)/t15-,16-,17-,18-,23+,29-,35+,36+,37+,38+,39+/m0/s1
InChIKey RHPGLEBMYYUIMS-HVTYIPSXSA-N
SMILES S([C@]12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)O[C@H]4OC(C(=O)O)=C[C@H]([C@@H]4O)O)C)=O)[C@]56C(=O)C7=C(C(O)=CC=C7)C([C@]5(O)[C@@H](O[C@H](C6)CC(=O)OC)C)=O
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing Naquihexcin E (CHEBI:224381) is a organic heterotricyclic compound (CHEBI:26979)
Naquihexcin E (CHEBI:224381) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(2R,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]acetyl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid