
 AC1L1FGW

 57 58  0  0  0  0  0  0  0  0999 V2000
    4.9677   -1.1686    2.8361 C   0  0  0  0  0
    5.5877   -0.3538    1.8401 O   0  0  0  0  0
    6.9301   -0.1789    2.0069 C   0  0  0  0  0
    7.5973   -0.6747    2.9034 O   0  0  0  0  0
    7.4524    0.7254    0.9177 C   0  0  0  0  0
    8.9603    0.9328    1.0419 C   0  0  0  0  0
    9.5147    1.8286   -0.0295 C   0  0  0  0  0
    9.1745    3.0705   -0.2167 C   0  0  0  0  0
    8.8379    4.3137   -0.4080 C   0  0  0  0  0
    8.7335    5.3443    0.6840 C   0  0  0  0  0
    9.0225    6.7685    0.2038 C   0  0  0  0  0
    8.6912    7.8865    1.2243 C   0  0  0  0  0
    9.5477    9.0705    0.7356 C   0  0  0  0  0
   10.8782    8.4655    0.3008 C   0  0  0  0  0
   10.4827    7.0618   -0.0837 C   0  0  0  0  0
   11.2717    6.2753   -0.5934 O   0  0  0  0  0
    8.9060    9.6848   -0.3820 O   0  0  0  0  0
    8.9919    7.5371    2.6694 C   0  0  0  0  0
    8.0338    7.2339    3.5620 C   0  0  0  0  0
    8.2855    6.7958    4.9746 C   0  0  0  0  0
    7.5799    7.6920    6.0062 C   0  0  0  0  0
    7.8490    7.1426    7.3050 O   0  0  0  0  0
    7.2498    7.7674    8.3638 C   0  0  0  0  0
    6.8812    9.1123    8.4062 C   0  0  0  0  0
    6.3193    9.6481    9.5695 C   0  0  0  0  0
    6.1212    8.8427   10.6900 C   0  0  0  0  0
    6.4890    7.5000   10.6516 C   0  0  0  0  0
    7.0587    6.9679    9.4936 C   0  0  0  0  0
    7.7853    5.4625    5.0756 O   0  0  0  0  0
    4.8608   -0.5989    3.7634 H   0  0  0  0  0
    5.5316   -2.0902    3.0096 H   0  0  0  0  0
    3.9711   -1.4411    2.4771 H   0  0  0  0  0
    6.9275    1.6845    0.9972 H   0  0  0  0  0
    7.2168    0.2696   -0.0510 H   0  0  0  0  0
    9.4676   -0.0380    0.9784 H   0  0  0  0  0
    9.2115    1.3467    2.0260 H   0  0  0  0  0
   10.3537    1.4423   -0.6027 H   0  0  0  0  0
    8.5574    4.6128   -1.4137 H   0  0  0  0  0
    9.4136    5.0710    1.5003 H   0  0  0  0  0
    7.7095    5.3023    1.0765 H   0  0  0  0  0
    8.4732    6.9726   -0.7258 H   0  0  0  0  0
    7.6260    8.1360    1.1282 H   0  0  0  0  0
    9.6821    9.8417    1.5017 H   0  0  0  0  0
   11.3162    8.9794   -0.5586 H   0  0  0  0  0
   11.5861    8.4080    1.1321 H   0  0  0  0  0
    9.4360   10.4591   -0.6441 H   0  0  0  0  0
   10.0358    7.4842    2.9761 H   0  0  0  0  0
    6.9902    7.2355    3.2511 H   0  0  0  0  0
    9.3584    6.7528    5.1971 H   0  0  0  0  0
    6.4954    7.6856    5.8360 H   0  0  0  0  0
    7.9741    8.7107    5.9245 H   0  0  0  0  0
    7.0387    9.7767    7.5642 H   0  0  0  0  0
    6.0443   10.6993    9.6040 H   0  0  0  0  0
    5.6871    9.2629   11.5937 H   0  0  0  0  0
    6.3388    6.8681   11.5229 H   0  0  0  0  0
    7.3506    5.9212    9.4719 H   0  0  0  0  0
    7.8475    5.2309    6.0212 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 29  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
M  END

>  <Chemical Name>
AC1L1FGW

>  <PubChem CID>
3231

>  <Formula>
C23H28O6

>  <Molecular Weight>
400.471000

>  <IUPAC Name>
methyl 7-[3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoate

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC(=O)CCC=C=CCC1C(C(CC1=O)O)C=CC(COC2=CC=CC=C2)O

>  <Isomeric SMILES>
COC(=O)CCC=C=CCC1C(C(CC1=O)O)C=CC(COC2=CC=CC=C2)O

>  <InChI Std. ID>
InChI=1S/C23H28O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-20,22,24,26H,8,11-12,15-16H2,1H3

>  <InChI Key>
PTOJVMZPWPAXER-UHFFFAOYSA-N

