QIC

(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid

Created:	2009-10-02
Last modified:	2020-06-05

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5 entries where QIC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	25
Chiral Atom Count	2
Bond Count	25
Aromatic Bond Count	0

2D diagram of QIC

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Chemical Component Summary
Name	(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
Synonyms	Quinic acid
Systematic Name (OpenEye OEToolkits)	(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
Formula	C₇ H₁₂ O₆
Molecular Weight	192.167
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C(O)C1(O)CC(O)C(O)C(O)C1
SMILES	CACTVS	3.352	O[CH]1C[C](O)(C[CH](O)[CH]1O)C(O)=O
SMILES	OpenEye OEToolkits	1.7.0	C1C(C(C(CC1(C(=O)O)O)O)O)O
Canonical SMILES	CACTVS	3.352	O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
InChIKey	InChI	1.03	AAWZDTNXLSGCEK-WYWMIBKRSA-N

Related Resource References

Resource Name	Reference
CCDC/CSD	VUXRIP

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