ChEBI


 13 13  0  0  1  0  0  0  0  0  1 V2000
   11.3679   -6.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7369   -6.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0162   -7.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7197   -7.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9852   -6.3504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4852   -6.3504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3576   -5.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0162   -8.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7197   -8.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3679   -8.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610   -8.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0679   -8.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3610   -9.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  6  0  0  0
 10 13  1  6  0  0  0
  9 10  1  0  0  0  0
M  END
> <ID>
CHEBI:17521

> <NAME>
(-)-quinic acid

> <DEFINITION>
The (−)-enantiomer of quinic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:26492; CHEBI:8715

> <SYNONYM>
Quinic acid; L-Quinic acid; Kinic acid; D-Quinic acid; Chinic acid; (-)-Quinic acid; (-)-Quinic acid

> <IUPAC_NAME>
1L-1(OH),3,4/5-tetrahydroxycyclohexanecarboxylic acid; (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid

> <FORMULA>
C7H12O6

> <MASS>
192.16658

> <MONOISOTOPIC_MASS>
192.06339

> <CHARGE>
0

> <SMILES>
O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O

> <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

> <INCHIKEY>
AAWZDTNXLSGCEK-WYWMIBKRSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2212412

> <CAS_REGISTRY_NUMBER>
77-95-2

> <REAXYS_REGISTRY_NUMBER>
2212412

> <CHEMIDPLUS>
77-95-2

> <KEGG_COMPOUND_ACCESSION>
C00296

> <KNAPSACK_ACCESSION>
C00001201

> <METACYC_ACCESSION>
QUINATE

> <PDBECHEM_ACCESSION>
QIC

> <WIKIPEDIA_ACCESSION>
Quinic_acid

> <PUBMED_CITATION>
15589483; 22770225

$$$$