CHEBI:224377 - Naquihexcin D

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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 D
ChEBI ID CHEBI:224377
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C39H40O20S
Net Charge 0
Average Mass 860.790
Monoisotopic Mass 860.18336
InChI InChI=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
InChIKey IETQXCNHKBAXCQ-GSJPLEPMSA-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]4O[C@@H](C(=O)O)[C@H](O)[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 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