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QIC : Summary
Code
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QIC
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One-letter code
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X
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Molecule name
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(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
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Synonyms
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Quinic acid
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Systematic names
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Formula
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C7 H12 O6
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Formal charge
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0
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Molecular weight
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192.167 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
11.02 |
O=C(O)C1(O)CC(O)C(O)C(O)C1 |
SMILES
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CACTVS |
3.352 |
O[CH]1C[C](O)(C[CH](O)[CH]1O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.0 |
C1C(C(C(CC1(C(=O)O)O)O)O)O |
Canonical SMILES
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CACTVS |
3.352 |
O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O |
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IUPAC InChI | 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 |
IUPAC InChI key | AAWZDTNXLSGCEK-WYWMIBKRSA-N |
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wwPDB Information |
Atom count
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25 (13 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2009-10-02
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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