AQ9

1-O-[(8alpha,9beta,10alpha,13alpha)-13-(beta-D-glucopyranosyloxy)-18-oxokaur-16-en-18-yl]-beta-D-glucopyranose

Created:	2018-11-15
Last modified:	2021-03-01

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3 entries where AQ9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	95
Chiral Atom Count	16
Bond Count	100
Aromatic Bond Count	0

2D diagram of AQ9

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Chemical Component Summary
Name	1-O-[(8alpha,9beta,10alpha,13alpha)-13-(beta-D-glucopyranosyloxy)-18-oxokaur-16-en-18-yl]-beta-D-glucopyranose
Synonyms	Rubusoside
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₃₂ H₅₀ O₁₃
Molecular Weight	642.732
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C=C1/C5(CC4(C1)CCC3C(C(OC2OC(C(C(O)C2O)O)CO)=O)(C)CCCC3(C4CC5)C)OC6OC(CO)C(O)C(O)C6O
SMILES	CACTVS	3.385	C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C](CC[CH]23)(C4)O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)C(=O)O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O
SMILES	OpenEye OEToolkits	2.0.6	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)O)(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
Canonical SMILES	CACTVS	3.385	C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI	InChI	1.03	InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(41)44-26-24(39)22(37)20(35)16(12-33)42-26)19(31)6-10-32(15,14-31)45-27-25(40)23(38)21(36)17(13-34)43-27/h16-27,33-40H,1,4-14H2,2-3H3/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1
InChIKey	InChI	1.03	YWPVROCHNBYFTP-OSHKXICASA-N

Related Resource References

Resource Name	Reference
PubChem	24721373
ChEMBL	CHEMBL499256
ChEBI	CHEBI:145021

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.