
 AC1NQW7X

 62 62  0  0  0  0  0  0  0  0999 V2000
   10.2570   -1.9979    5.1892 C   0  0  0  0  0
   10.1836   -0.9723    4.0692 C   0  0  0  0  0
    8.7368   -0.6787    3.6740 C   0  0  0  0  0
    8.6660    0.3330    2.5263 C   0  0  0  0  0
    7.2121    0.6031    2.1235 C   0  0  0  0  0
    7.0099    1.5367    0.9072 C   0  0  0  0  0
    7.5645    2.9406    1.1600 C   0  0  0  0  0
    7.6298    0.9502   -0.3483 C   0  0  0  0  0
    6.9809    0.3783   -1.3792 C   0  0  0  0  0
    7.5915   -0.2258   -2.6265 C   0  0  0  0  0
    9.1186   -0.4596   -2.6448 C   0  0  0  0  0
    9.3090   -1.2380   -3.9392 C   0  0  0  0  0
    8.0910   -2.1728   -4.0066 C   0  0  0  0  0
    7.0592   -1.6382   -2.9768 C   0  0  0  0  0
    5.5905   -1.6712   -3.4232 C   0  0  0  0  0
    5.0840   -3.0809   -3.5593 C   0  0  0  0  0
    4.2240   -3.6495   -2.6998 C   0  0  0  0  0
    3.7524   -5.0707   -2.8087 C   0  0  0  0  0
    4.3392   -5.9213   -1.6827 C   0  0  0  0  0
    3.8728   -7.3678   -1.7785 C   0  0  0  0  0
    4.5074   -8.1933   -0.6962 C   0  0  0  0  0
    5.5710   -8.7843   -0.7682 O   0  0  0  0  0
    3.7894   -8.1987    0.4428 O   0  0  0  0  0
    7.6009   -2.2208   -5.3402 O   0  0  0  0  0
    9.5787   -1.2986   -1.5850 O   0  0  0  0  0
    5.6003    1.6934    0.7165 O   0  0  0  0  0
   11.3000   -2.1907    5.4589 H   0  0  0  0  0
    9.8050   -2.9466    4.8821 H   0  0  0  0  0
    9.7347   -1.6416    6.0827 H   0  0  0  0  0
   10.7381   -1.3488    3.2017 H   0  0  0  0  0
   10.6758   -0.0481    4.3932 H   0  0  0  0  0
    8.1887   -0.2912    4.5413 H   0  0  0  0  0
    8.2449   -1.6112    3.3710 H   0  0  0  0  0
    9.2302   -0.0606    1.6739 H   0  0  0  0  0
    9.1488    1.2662    2.8365 H   0  0  0  0  0
    6.6710    1.0198    2.9843 H   0  0  0  0  0
    6.7165   -0.3566    1.9178 H   0  0  0  0  0
    7.1241    3.3739    2.0656 H   0  0  0  0  0
    7.3035    3.6178    0.3375 H   0  0  0  0  0
    8.6538    2.9470    1.2694 H   0  0  0  0  0
    8.7156    1.0249   -0.3822 H   0  0  0  0  0
    5.8931    0.3671   -1.3528 H   0  0  0  0  0
    7.3377    0.4528   -3.4545 H   0  0  0  0  0
    9.6942    0.4707   -2.6342 H   0  0  0  0  0
    9.3287   -0.5567   -4.7983 H   0  0  0  0  0
   10.2397   -1.8159   -3.9467 H   0  0  0  0  0
    8.3800   -3.1935   -3.7318 H   0  0  0  0  0
    7.1505   -2.2543   -2.0686 H   0  0  0  0  0
    5.4569   -1.1462   -4.3762 H   0  0  0  0  0
    4.9656   -1.1360   -2.6995 H   0  0  0  0  0
    5.4712   -3.6559   -4.3998 H   0  0  0  0  0
    3.8439   -3.0767   -1.8564 H   0  0  0  0  0
    4.0297   -5.4977   -3.7800 H   0  0  0  0  0
    2.6572   -5.0811   -2.7583 H   0  0  0  0  0
    4.0524   -5.5052   -0.7076 H   0  0  0  0  0
    5.4361   -5.8864   -1.7215 H   0  0  0  0  0
    4.1455   -7.8096   -2.7429 H   0  0  0  0  0
    2.7823   -7.4417   -1.6952 H   0  0  0  0  0
    4.3231   -8.7480    1.0544 H   0  0  0  0  0
    7.4120   -1.3164   -5.6393 H   0  0  0  0  0
    9.0572   -1.1095   -0.7875 H   0  0  0  0  0
    5.1987    0.8097    0.7535 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6 26  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 17  2  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 59  1  0  0  0
 24 60  1  0  0  0
 25 61  1  0  0  0
 26 62  1  0  0  0
M  END

>  <Chemical Name>
AC1NQW7X

>  <PubChem CID>
5229711

>  <Formula>
C21H36O5

>  <Molecular Weight>
368.514000

>  <IUPAC Name>
7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid

>  <XlogP>
2.900

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O

>  <Isomeric SMILES>
CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)

>  <InChI Key>
DLJKPYFALUEJCK-UHFFFAOYSA-N

