LMPR01090050
  LIPID_MAPS_STRUCTURE_DATABASE

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.2688    6.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9833    6.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978    6.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    5.6600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9833    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4135    6.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6991    6.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9846    6.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701    6.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5557    6.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8412    6.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4122    6.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1280    7.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6991    7.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8412    7.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5708    7.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1280    6.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3958    7.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1267    6.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4122    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 17  2  1  0  0  0  0
  2 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3 13  1  0  0  0  0
  4  3  2  0  0  0  0
 21  4  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7 18  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 20 12  1  0  0  0  0
 16 12  1  0  0  0  0
 13 20  2  0  0  0  0
 14 18  2  0  0  0  0
  5 22  1  6  0  0  0
M  END
> <LM_ID>
LMPR01090050

> <COMMON_NAME>
(3S)-all-trans-3-hydroxyretinal

> <SYSTEMATIC_NAME>
(2E,4E,6E,8E)-9-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal (3S)-all-trans-3-hydroxyretinal

> <FORMULA>
C20H28O2

> <MASS>
300.21

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

> <SUB_CLASS>
Retinoids [PR0109]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(+)-(S)-all-trans-3-hydroxyretinal

> <INCHI_KEY>
QPRQNCDEPWLQRO-IRVDFSNZSA-N

> <INCHI>
InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m0/s1

> <SMILES>
C1[C@@H](O)CC(C)=C(/C=C/C(/C)=C/C=C/C(/C)=C/C=O)C1(C)C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
52229

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
25229572

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$