LMPR01090021
  LIPID_MAPS_STRUCTURE_DATABASE

 22 22  0  0  0  0  0  0  0  0999 V2000
    5.0000    6.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136    5.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282    6.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7147    6.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    7.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450    7.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1430    6.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1430    5.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8577    6.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5724    6.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5724    7.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2871    6.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7166    6.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4313    6.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4313    7.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1459    6.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1459    5.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8595    5.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4313    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <LM_ID>
LMPR01090021

> <COMMON_NAME>
13-cis-retinoic acid,Isotretinoin

> <SYSTEMATIC_NAME>


> <FORMULA>
C20H28O2

> <MASS>
300.21

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

> <SUB_CLASS>
Retinoids [PR0109]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
SHGAZHPCJJPHSC-XFYACQKRSA-N

> <INCHI>
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-

> <SMILES>
C1C(C)(C)C(/C=C/C(=C/C=C/C(=C\C(O)=O)/C)/C)=C(C)CC1

> <KEGG_ID>
D00348

> <HMDB_ID>
HMDB0006219

> <CHEBI_ID>
6067

> <ABBREVIATION>
-

> <CAYMAN_ID>
21648

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5282379

> <LIPIDBANK_ID>
VVA0020

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$