Ketcher 12302205132D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    0.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6603    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943    0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302    0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263    0.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283    1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6603    1.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0     0  0
  1 21  1  0     0  0
  1  2  1  0     0  0
  2 15  1  0     0  0
  3  2  2  0     0  0
 19  3  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  1  6  1  0     0  0
  8  7  1  0     0  0
 16  7  2  0     0  0
  9  8  1  0     0  0
 10  9  1  0     0  0
 17  9  1  0     0  0
 11 10  2  0     0  0
 12 11  1  0     0  0
 13 12  2  0     0  0
 14 13  1  0     0  0
 18 13  1  0     0  0
 15 14  2  0     0  0
  7 22  1  0     0  0
  4 23  2  0     0  0
M  CHG  1  22  -1
M  END
> <ID>
CHEBI:194184

> <NAME>
4-keto-all-trans-13,14-dihydroretinoic acid anion(1-)

> <STAR>
2

> <SYNONYM>
all-trans-4-oxo-13,14-dihydroretinoate; 4-oxo-all-trans-13,14-dihydroretinoic acid anion(1-)

> <FORMULA>
C20H27O3

> <MASS>
315.434

> <MONOISOTOPIC_MASS>
315.19657

> <CHARGE>
-1

> <SMILES>
C1(C)(C)C(\C=C\C(=C\C=C\C(CC(=O)[O-])C)\C)=C(C)C(CC1)=O

> <INCHI>
InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,15H,11-13H2,1-5H3,(H,22,23)/p-1/b8-6+,10-9+,14-7+

> <INCHIKEY>
XMIWQNUYRMSNDU-KEUMZJLDSA-M

> <PUBMED_CITATION>
15911617

$$$$