CHEBI:91649 - (8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one
ChEBI ID CHEBI:91649
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C32H32O13S
Net Charge 0
Average Mass 656.656
Monoisotopic Mass 656.15636
InChI InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16?,21-,23-,24+,26-,27-,28?,29?,31-,32+/m1/s1
InChIKey NRUKOCRGYNPUPR-OQMCATNJSA-N
SMILES COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H](C7[C@H](O6)CO[C@H](O7)C8=CC=CS8)O)O
ChEBI Ontology
Outgoing (8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one (CHEBI:91649) is a furonaphthodioxole (CHEBI:50307)
Manual Xref Database
LSM-1483 LINCS
View more database links
Last Modified
03 March 2016