Mrv0541 01171417012D          

 16 17  0  0  1  0            999 V2000
   12.8705   -7.4657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8705   -6.6349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5841   -7.8846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0814   -7.7186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5841   -6.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0852   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3014   -7.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6019   -7.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8247   -8.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3014   -6.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5803   -5.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2939   -4.9927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.8667   -4.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8705   -8.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8705   -5.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5832   -8.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  1 14  1  1  0  0  0
  2 15  1  1  0  0  0
  3 16  1  1  0  0  0
M  CHG  1  12  -1
M  END
> <ID>
CHEBI:76846

> <NAME>
7-deoxyloganetate

> <DEFINITION>
A monocarboxylic acid anion that is the conjugate base of 7-deoxyloganetic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
7-deoxyloganetate

> <IUPAC_NAME>
(1R,4aS,7S,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

> <FORMULA>
C10H13O4

> <MASS>
197.20840

> <MONOISOTOPIC_MASS>
197.08193

> <CHARGE>
-1

> <SMILES>
C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C([O-])=O

> <INCHI>
InChI=1S/C10H14O4/c1-5-2-3-6-7(9(11)12)4-14-10(13)8(5)6/h4-6,8,10,13H,2-3H2,1H3,(H,11,12)/p-1/t5-,6+,8+,10+/m0/s1

> <INCHIKEY>
DKGYTSKPMLWLEI-FIZOKRMRSA-M

> <METACYC_ACCESSION>
CPD-9980

> <PUBMED_CITATION>
24104568

$$$$