
 AC1NQUSM

 59 59  0  0  0  0  0  0  0  0999 V2000
    1.4893   -2.0828    2.9400 C   0  0  0  0  0
    2.9510   -1.8302    2.6094 C   0  0  0  0  0
    3.1678   -0.4172    2.0676 C   0  0  0  0  0
    4.6323   -0.1923    1.6872 C   0  0  0  0  0
    4.8509    1.2092    1.1112 C   0  0  0  0  0
    6.3066    1.4912    0.7084 C   0  0  0  0  0
    6.7774    0.6319   -0.4380 C   0  0  0  0  0
    7.2316    1.0450   -1.6347 C   0  0  0  0  0
    7.6871    0.1686   -2.7692 C   0  0  0  0  0
    9.2228    0.0595   -2.9615 C   0  0  0  0  0
    9.3550   -1.1990   -3.8384 C   0  0  0  0  0
    8.3551   -2.2066   -3.2792 C   0  0  0  0  0
    7.2669   -1.3035   -2.7597 C   0  0  0  0  0
    6.1677   -1.7260   -2.4170 O   0  0  0  0  0
    9.0566   -0.8548   -5.1926 O   0  0  0  0  0
   10.0100   -0.0507   -1.6363 C   0  0  0  0  0
   11.5301   -0.0332   -1.8340 C   0  0  0  0  0
   12.2560   -0.0786   -0.4868 C   0  0  0  0  0
   13.7722    0.0092   -0.6642 C   0  0  0  0  0
   14.4918   -0.0762    0.6818 C   0  0  0  0  0
   16.0001    0.0557    0.5157 C   0  0  0  0  0
   16.6846   -0.0490    1.8470 C   0  0  0  0  0
   16.8993    0.8668    2.6232 O   0  0  0  0  0
   17.0258   -1.3126    2.1596 O   0  0  0  0  0
    6.4192    2.8707    0.3672 O   0  0  0  0  0
    1.3591   -3.0977    3.3284 H   0  0  0  0  0
    0.8628   -1.9780    2.0484 H   0  0  0  0  0
    1.1306   -1.3792    3.6977 H   0  0  0  0  0
    3.2829   -2.5684    1.8699 H   0  0  0  0  0
    3.5571   -1.9796    3.5106 H   0  0  0  0  0
    2.8634    0.3189    2.8212 H   0  0  0  0  0
    2.5332   -0.2610    1.1866 H   0  0  0  0  0
    4.9237   -0.9538    0.9558 H   0  0  0  0  0
    5.2687   -0.3289    2.5698 H   0  0  0  0  0
    4.5387    1.9588    1.8503 H   0  0  0  0  0
    4.1937    1.3617    0.2445 H   0  0  0  0  0
    6.9662    1.3202    1.5664 H   0  0  0  0  0
    6.7481   -0.4369   -0.2353 H   0  0  0  0  0
    7.3023    2.1135   -1.8326 H   0  0  0  0  0
    7.2482    0.5764   -3.6910 H   0  0  0  0  0
    9.5716    0.9474   -3.5050 H   0  0  0  0  0
   10.3634   -1.6183   -3.8457 H   0  0  0  0  0
    7.9584   -2.8797   -4.0429 H   0  0  0  0  0
    8.7710   -2.7664   -2.4367 H   0  0  0  0  0
    8.1720   -1.1732   -5.4422 H   0  0  0  0  0
    9.7209   -0.9556   -1.0886 H   0  0  0  0  0
    9.7575    0.8008   -0.9934 H   0  0  0  0  0
   11.8164    0.8759   -2.3764 H   0  0  0  0  0
   11.8511   -0.8874   -2.4386 H   0  0  0  0  0
   11.9982   -1.0086    0.0345 H   0  0  0  0  0
   11.9150    0.7508    0.1448 H   0  0  0  0  0
   14.0283    0.9534   -1.1601 H   0  0  0  0  0
   14.1160   -0.8029   -1.3164 H   0  0  0  0  0
   14.2546   -1.0313    1.1672 H   0  0  0  0  0
   14.1257    0.7127    1.3507 H   0  0  0  0  0
   16.2666    1.0221    0.0728 H   0  0  0  0  0
   16.3972   -0.7158   -0.1541 H   0  0  0  0  0
   17.4326   -1.2363    3.0482 H   0  0  0  0  0
    5.7536    3.0445   -0.3197 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 11  1  0  0  0
 10 16  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 21 57  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 58  1  0  0  0
 25 59  1  0  0  0
M  END

>  <Chemical Name>
AC1NQUSM

>  <PubChem CID>
5229064

>  <Formula>
C20H34O5

>  <Molecular Weight>
354.487000

>  <IUPAC Name>
7-[5-hydroxy-2-(3-hydroxyoct-1-enyl)-3-oxocyclopentyl]heptanoic acid

>  <XlogP>
3.400

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCC(C=CC1C(C(CC1=O)O)CCCCCCC(=O)O)O

>  <Isomeric SMILES>
CCCCCC(C=CC1C(C(CC1=O)O)CCCCCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)

>  <InChI Key>
CIMMACURCPXICP-UHFFFAOYSA-N

