
 9-cis-Retinal

 49 49  0  0  0  0  0  0  0  0999 V2000
   -0.0536   -0.0867    1.1453 C   0  0  0  0  0
    1.4278   -0.2670    1.3880 C   0  0  0  0  0
    2.4115    0.4824    0.8296 C   0  0  0  0  0
    3.9107    0.2078    1.0840 C   0  0  0  0  0
    4.1092   -0.6871    2.3358 C   0  0  0  0  0
    3.1683   -1.8800    2.3445 C   0  0  0  0  0
    1.7177   -1.4172    2.3308 C   0  0  0  0  0
    4.7083    1.5081    1.3424 C   0  0  0  0  0
    4.5194   -0.4973   -0.1502 C   0  0  0  0  0
    2.1322    1.5819   -0.0892 C   0  0  0  0  0
    1.4033    2.6701    0.2092 C   0  0  0  0  0
    1.1637    3.7667   -0.7189 C   0  0  0  0  0
    0.6738    3.6380   -1.9685 C   0  0  0  0  0
    0.2407    2.4073   -2.5969 C   0  0  0  0  0
    0.0080    2.2910   -3.9126 C   0  0  0  0  0
   -0.3804    1.0375   -4.5355 C   0  0  0  0  0
   -1.5504    0.4053   -4.3320 C   0  0  0  0  0
   -2.6500    0.9080   -3.4811 C   0  0  0  0  0
   -3.6763    0.2545   -3.3278 O   0  0  0  0  0
    0.6594    0.4615   -5.4599 C   0  0  0  0  0
    1.5015    5.1235   -0.1571 C   0  0  0  0  0
   -0.5164   -1.0482    0.8970 H   0  0  0  0  0
   -0.2895    0.5836    0.3167 H   0  0  0  0  0
   -0.5349    0.3030    2.0481 H   0  0  0  0  0
    5.1460   -1.0424    2.3920 H   0  0  0  0  0
    3.9359   -0.0994    3.2480 H   0  0  0  0  0
    3.3484   -2.4928    3.2353 H   0  0  0  0  0
    3.3626   -2.5260    1.4804 H   0  0  0  0  0
    1.4275   -1.1073    3.3429 H   0  0  0  0  0
    1.0923   -2.2806    2.0727 H   0  0  0  0  0
    4.2732    2.0841    2.1674 H   0  0  0  0  0
    4.7377    2.1567    0.4597 H   0  0  0  0  0
    5.7485    1.2829    1.6064 H   0  0  0  0  0
    3.9462   -1.3855   -0.4379 H   0  0  0  0  0
    5.5502   -0.8147    0.0449 H   0  0  0  0  0
    4.5483    0.1659   -1.0223 H   0  0  0  0  0
    2.5999    1.5017   -1.0687 H   0  0  0  0  0
    0.9855    2.7864    1.2075 H   0  0  0  0  0
    0.5697    4.5349   -2.5784 H   0  0  0  0  0
    0.1108    1.5376   -1.9559 H   0  0  0  0  0
    0.1816    3.1285   -4.5861 H   0  0  0  0  0
   -1.7710   -0.5396   -4.8186 H   0  0  0  0  0
   -2.5110    1.8911   -3.0064 H   0  0  0  0  0
    1.5977    0.2869   -4.9216 H   0  0  0  0  0
    0.8584    1.1450   -6.2923 H   0  0  0  0  0
    0.3446   -0.4971   -5.8866 H   0  0  0  0  0
    0.9482    5.3085    0.7704 H   0  0  0  0  0
    1.2502    5.9318   -0.8524 H   0  0  0  0  0
    2.5735    5.1927    0.0576 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>
9-cis-Retinal

>  <PubChem CID>
6436082

>  <Formula>
C20H28O

>  <Molecular Weight>
284.443000

>  <IUPAC Name>
(2E,4E,6Z,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-MKOSUFFBSA-N

