TEMP_73
  CDK     0715202300

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.7442    0.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0017   -0.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3089    0.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578   -0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219   -1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -1.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507    0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795   -0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082   -0.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226    0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154   -0.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370   -0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1441   -0.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8657   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8802    0.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5730   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2945   -0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0 
  2 23  1  0  0  0  0 
  3 23  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  7  1  0  0  0  0 
  4 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  7 12  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <ID>
CHEBI:156173

> <NAME>
19-Hydroky-all-trans-retinoic acid

> <STAR>
2

> <IUPAC_NAME>
(2E,4E,6Z,8E)-7-(hydroxymethyl)-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

> <FORMULA>
C20H28O3

> <MASS>
316.441

> <MONOISOTOPIC_MASS>
316.20384

> <CHARGE>
0

> <SMILES>
OC\C(\C=C\C=1C(CCCC1C)(C)C)=C/C=C/C(/C)=C/C(O)=O

> <INCHI>
InChI=1S/C20H28O3/c1-15(13-19(22)23)7-5-9-17(14-21)10-11-18-16(2)8-6-12-20(18,3)4/h5,7,9-11,13,21H,6,8,12,14H2,1-4H3,(H,22,23)/b7-5+,11-10+,15-13+,17-9-

> <INCHIKEY>
QZKISTBYGXZBOE-JHYVTPCUSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR01090028

$$$$