
 U46619

 59 60  0  0  0  0  0  0  0  0999 V2000
    7.8689   -2.3542    5.5176 C   0  0  0  0  0
    8.4088   -1.4350    4.4336 C   0  0  0  0  0
    7.2879   -0.6369    3.7687 C   0  0  0  0  0
    7.8275    0.2553    2.6484 C   0  0  0  0  0
    6.6943    1.0235    1.9641 C   0  0  0  0  0
    7.1550    1.9250    0.8087 C   0  0  0  0  0
    7.8138    1.1522   -0.3033 C   0  0  0  0  0
    7.2573    0.7512   -1.4586 C   0  0  0  0  0
    7.9224   -0.0563   -2.5453 C   0  0  0  0  0
    9.4288   -0.4097   -2.4441 C   0  0  0  0  0
    9.5613   -1.4750   -3.5233 C   0  0  0  0  0
    8.5374   -2.3770   -2.8500 C   0  0  0  0  0
    7.2847   -1.4682   -2.7087 C   0  0  0  0  0
    6.3225   -1.5238   -3.9047 C   0  0  0  0  0
    5.6787   -2.8749   -4.0481 C   0  0  0  0  0
    4.4456   -3.1658   -3.6051 C   0  0  0  0  0
    3.8139   -4.5227   -3.7301 C   0  0  0  0  0
    3.7133   -5.2060   -2.3668 C   0  0  0  0  0
    3.0888   -6.5901   -2.4854 C   0  0  0  0  0
    3.0649   -7.2686   -1.1470 C   0  0  0  0  0
    3.9539   -7.9523   -0.6696 O   0  0  0  0  0
    1.9392   -7.0153   -0.4538 O   0  0  0  0  0
    9.1792   -2.4835   -1.4672 C   0  0  0  0  0
    9.6891   -1.1542   -1.2287 O   0  0  0  0  0
    6.0269    2.6422    0.3124 O   0  0  0  0  0
    8.6869   -2.9129    5.9830 H   0  0  0  0  0
    7.1590   -3.0762    5.1012 H   0  0  0  0  0
    7.3589   -1.7824    6.2993 H   0  0  0  0  0
    8.9343   -2.0370    3.6830 H   0  0  0  0  0
    9.1432   -0.7501    4.8728 H   0  0  0  0  0
    6.7783   -0.0204    4.5189 H   0  0  0  0  0
    6.5418   -1.3283    3.3577 H   0  0  0  0  0
    8.3536   -0.3727    1.9204 H   0  0  0  0  0
    8.5581    0.9637    3.0566 H   0  0  0  0  0
    6.1714    1.6427    2.7048 H   0  0  0  0  0
    5.9404    0.3146    1.5952 H   0  0  0  0  0
    7.8628    2.6744    1.1798 H   0  0  0  0  0
    8.8505    0.8902   -0.0986 H   0  0  0  0  0
    6.2220    1.0144   -1.6642 H   0  0  0  0  0
    7.7889    0.5179   -3.4738 H   0  0  0  0  0
   10.1033    0.4447   -2.5350 H   0  0  0  0  0
    9.2748   -1.1355   -4.5228 H   0  0  0  0  0
   10.5577   -1.9287   -3.5547 H   0  0  0  0  0
    8.3623   -3.3445   -3.3221 H   0  0  0  0  0
    6.7243   -1.7527   -1.8067 H   0  0  0  0  0
    6.8435   -1.2867   -4.8398 H   0  0  0  0  0
    5.5494   -0.7546   -3.7812 H   0  0  0  0  0
    6.2702   -3.6471   -4.5361 H   0  0  0  0  0
    3.8532   -2.3974   -3.1117 H   0  0  0  0  0
    4.3889   -5.1535   -4.4192 H   0  0  0  0  0
    2.8155   -4.4053   -4.1680 H   0  0  0  0  0
    3.1181   -4.5906   -1.6797 H   0  0  0  0  0
    4.7117   -5.2916   -1.9179 H   0  0  0  0  0
    3.6583   -7.2251   -3.1738 H   0  0  0  0  0
    2.0682   -6.5352   -2.8814 H   0  0  0  0  0
    2.0682   -7.4923    0.3923 H   0  0  0  0  0
   10.0251   -3.1788   -1.4579 H   0  0  0  0  0
    8.4802   -2.7584   -0.6720 H   0  0  0  0  0
    5.3273    1.9911    0.1416 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6 25  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 24  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 25 59  1  0  0  0
M  END

>  <Chemical Name>
U46619

>  <PubChem CID>
5311493

>  <Formula>
C21H34O4

>  <Molecular Weight>
350.499000

>  <IUPAC Name>
(Z)-7-[(1S,2S,3R,4R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)O

>  <Isomeric SMILES>
CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)CO2)O

>  <InChI Std. ID>
InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17+,18+,19-,20-/m1/s1

>  <InChI Key>
LQANGKSBLPMBTJ-BRSNVKEHSA-N

