Agnuside

Agnuside
Names
	IUPAC name [(1S,4aR,5S,7aS)-1-(β-D-Glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
	Systematic IUPAC name [(1S,4aR,5S,7aS)-5-Hydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
Identifiers
CAS Number	11027-63-7 ;
3D model (JSmol)	Interactive image;
ChEBI	CHEBI:2515;
ChemSpider	390857;
ECHA InfoCard	100.208.702
KEGG	C09765;
PubChem CID	442416;
UNII	JB24Q0OT9G ;
CompTox Dashboard (EPA)	DTXSID10149191 ;
	InChI InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1 Key: GLACGTLACKLUJX-QNAXTHAFSA-N; InChI=1/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1 Key: GLACGTLACKLUJX-QNAXTHAFBH;
	SMILES C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O;
Properties
Chemical formula	C22H26O11
Molar mass	466.439 g·mol−1
	Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). Infobox references

Agnuside is a chemical compound found in Vitex agnus-castus. Agnuside is the ester of aucubin and p-hydroxybenzoic acid.^[1]

References

^ Eva Hoberg, Beat Meier and Otto Sticher (September–October 2000). "An analytical high performance liquid chromatographic method for the determination of agnuside and p-hydroxybenzoic acid contents in Agni-casti fructose". Phytochemical Analysis. 11 (5): 327–329. doi:10.1002/1099-1565(200009/10)11:5<327::AID-PCA523>3.0.CO;2-0.

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Names

IUPAC name [(1S,4aR,5S,7aS)-1-(β-D-Glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
Systematic IUPAC name [(1S,4aR,5S,7aS)-5-Hydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
Identifiers
CAS Number	11027-63-7^Y
3D model (JSmol)	Interactive image
ChEBI	CHEBI:2515
ChemSpider	390857
ECHA InfoCard	100.208.702
KEGG	C09765
PubChem CID	442416
UNII	JB24Q0OT9G^Y
CompTox Dashboard (EPA)	DTXSID10149191
InChI InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1 Key: GLACGTLACKLUJX-QNAXTHAFSA-N InChI=1/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1 Key: GLACGTLACKLUJX-QNAXTHAFBH
SMILES C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Properties
Chemical formula	C₂₂H₂₆O₁₁
Molar mass	466.439 g·mol⁻¹
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). Infobox references