
 11-cis-Retinal

 49 49  0  0  0  0  0  0  0  0999 V2000
    2.7091    4.7301    1.8378 C   0  0  0  0  0
    2.1932    3.5482    2.6260 C   0  0  0  0  0
    2.1249    2.2739    2.1668 C   0  0  0  0  0
    1.6841    1.0922    3.0633 C   0  0  0  0  0
    1.6788    1.4944    4.5629 C   0  0  0  0  0
    1.0319    2.8496    4.7955 C   0  0  0  0  0
    1.7817    3.9329    4.0324 C   0  0  0  0  0
    2.6253   -0.1311    2.9487 C   0  0  0  0  0
    0.2647    0.6456    2.6482 C   0  0  0  0  0
    2.5072    1.9228    0.7986 C   0  0  0  0  0
    1.9155    2.3892   -0.3153 C   0  0  0  0  0
    2.2998    2.0447   -1.6851 C   0  0  0  0  0
    1.8209    2.6506   -2.7914 C   0  0  0  0  0
    0.8603    3.7297   -2.8923 C   0  0  0  0  0
    0.5531    4.3028   -4.0680 C   0  0  0  0  0
   -0.4324    5.3556   -4.2444 C   0  0  0  0  0
   -0.4365    6.5438   -3.6146 C   0  0  0  0  0
    0.5908    7.0184   -2.6619 C   0  0  0  0  0
    0.4521    8.0798   -2.0647 O   0  0  0  0  0
   -1.4907    5.0305   -5.2687 C   0  0  0  0  0
    3.3053    0.9266   -1.8625 C   0  0  0  0  0
    1.8779    5.3867    1.5610 H   0  0  0  0  0
    3.2457    4.4519    0.9280 H   0  0  0  0  0
    3.4149    5.3075    2.4452 H   0  0  0  0  0
    1.1580    0.7361    5.1615 H   0  0  0  0  0
    2.7092    1.5307    4.9440 H   0  0  0  0  0
    1.0362    3.0868    5.8660 H   0  0  0  0  0
   -0.0191    2.8309    4.4859 H   0  0  0  0  0
    2.6889    4.1977    4.5915 H   0  0  0  0  0
    1.1530    4.8311    4.0031 H   0  0  0  0  0
    3.6695    0.1534    3.1240 H   0  0  0  0  0
    2.5653   -0.6066    1.9631 H   0  0  0  0  0
    2.3629   -0.8995    3.6860 H   0  0  0  0  0
   -0.4509    1.4745    2.6788 H   0  0  0  0  0
   -0.1104   -0.1420    3.3125 H   0  0  0  0  0
    0.2517    0.2420    1.6290 H   0  0  0  0  0
    3.3341    1.2216    0.7322 H   0  0  0  0  0
    1.0944    3.0906   -0.1902 H   0  0  0  0  0
    2.2000    2.3034   -3.7541 H   0  0  0  0  0
    0.3690    4.0675   -1.9847 H   0  0  0  0  0
    1.0143    3.9423   -4.9874 H   0  0  0  0  0
   -1.2208    7.2723   -3.8004 H   0  0  0  0  0
    1.4824    6.3880   -2.5294 H   0  0  0  0  0
   -2.0426    4.1301   -4.9796 H   0  0  0  0  0
   -1.0361    4.8595   -6.2507 H   0  0  0  0  0
   -2.2180    5.8413   -5.3813 H   0  0  0  0  0
    4.2688    1.1944   -1.4161 H   0  0  0  0  0
    3.4949    0.6994   -2.9174 H   0  0  0  0  0
    2.9405    0.0027   -1.3999 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 21  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
M  END

>  <Chemical Name>
11-cis-Retinal

>  <PubChem CID>
5280490

>  <Formula>
C20H28O

>  <Molecular Weight>
284.443000

>  <IUPAC Name>
(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

>  <XlogP>
6.200

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C

>  <Isomeric SMILES>
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C\C(=C\C=O)\C)/C

>  <InChI Std. ID>
InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6-,12-11+,16-8+,17-13+

>  <InChI Key>
NCYCYZXNIZJOKI-IOUUIBBYSA-N

