
 CHEMBL336543

 61 61  0  0  0  0  0  0  0  0999 V2000
    3.5508    0.3390    6.0528 C   0  0  0  0  0
    4.1434   -0.8848    5.3698 C   0  0  0  0  0
    4.5992   -0.5570    3.9482 C   0  0  0  0  0
    5.1886   -1.7821    3.2472 C   0  0  0  0  0
    5.5106   -1.5586    1.7608 C   0  0  0  0  0
    6.7290   -0.6644    1.4998 C   0  0  0  0  0
    7.0443   -0.5912    0.0331 C   0  0  0  0  0
    8.0216   -1.2916   -0.5637 C   0  0  0  0  0
    8.3589   -1.1928   -2.0343 C   0  0  0  0  0
    9.8366   -0.7930   -2.2982 C   0  0  0  0  0
   10.2210   -1.5668   -3.5476 C   0  0  0  0  0
    9.5368   -2.9089   -3.3169 C   0  0  0  0  0
    8.1351   -2.5372   -2.7898 C   0  0  0  0  0
    7.1046   -2.4347   -3.9342 C   0  0  0  0  0
    5.7227   -1.9997   -3.5281 C   0  0  0  0  0
    5.0657   -1.0081   -4.1524 C   0  0  0  0  0
    3.6560   -0.5898   -3.8525 C   0  0  0  0  0
    2.6371   -1.1309   -4.8635 C   0  0  0  0  0
    2.9257   -0.8141   -6.3295 C   0  0  0  0  0
    3.0041    0.9059   -6.7520 P   0  0  0  0  0
    4.1106    1.7372   -6.1977 O   0  0  0  0  0
    2.9781    0.9515   -8.3540 O   0  0  0  0  0
    1.5619    1.5135   -6.4142 O   0  0  0  0  0
    9.5231   -3.7131   -4.4850 O   0  0  0  0  0
   10.7188   -1.1920   -1.2508 O   0  0  0  0  0
    6.4724    0.6687    1.9239 O   0  0  0  0  0
    3.3006    0.1092    7.0936 H   0  0  0  0  0
    2.6364    0.6623    5.5467 H   0  0  0  0  0
    4.2583    1.1732    6.0494 H   0  0  0  0  0
    3.3951   -1.6856    5.3514 H   0  0  0  0  0
    4.9954   -1.2481    5.9565 H   0  0  0  0  0
    5.3462    0.2416    4.0042 H   0  0  0  0  0
    3.7502   -0.1726    3.3691 H   0  0  0  0  0
    4.4629   -2.6020    3.3090 H   0  0  0  0  0
    6.0874   -2.1191    3.7763 H   0  0  0  0  0
    4.6249   -1.1450    1.2657 H   0  0  0  0  0
    5.6991   -2.5422    1.3150 H   0  0  0  0  0
    7.5906   -1.0357    2.0695 H   0  0  0  0  0
    6.4224    0.0799   -0.5562 H   0  0  0  0  0
    8.6133   -1.9913    0.0250 H   0  0  0  0  0
    7.7344   -0.4177   -2.4991 H   0  0  0  0  0
    9.9506    0.2866   -2.4432 H   0  0  0  0  0
    9.8375   -1.0795   -4.4509 H   0  0  0  0  0
   11.3023   -1.6923   -3.6654 H   0  0  0  0  0
   10.0741   -3.4722   -2.5434 H   0  0  0  0  0
    7.7930   -3.3273   -2.1081 H   0  0  0  0  0
    6.9969   -3.4239   -4.3985 H   0  0  0  0  0
    7.4887   -1.7676   -4.7154 H   0  0  0  0  0
    5.2336   -2.5675   -2.7390 H   0  0  0  0  0
    5.5631   -0.4545   -4.9483 H   0  0  0  0  0
    3.6111    0.5040   -3.8213 H   0  0  0  0  0
    3.3661   -0.9310   -2.8515 H   0  0  0  0  0
    1.6523   -0.7265   -4.6038 H   0  0  0  0  0
    2.5674   -2.2200   -4.7529 H   0  0  0  0  0
    2.1322   -1.2727   -6.9328 H   0  0  0  0  0
    3.8568   -1.2990   -6.6451 H   0  0  0  0  0
    3.1863    1.8327   -8.7158 H   0  0  0  0  0
    1.5365    2.4867   -6.4594 H   0  0  0  0  0
    9.3911   -3.1416   -5.2604 H   0  0  0  0  0
   10.5395   -0.6126   -0.4892 H   0  0  0  0  0
    7.2862    1.1770    1.7686 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  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  2  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  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 23  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 57  1  0  0  0
 23 58  1  0  0  0
 24 59  1  0  0  0
 25 60  1  0  0  0
 26 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL336543

>  <PubChem CID>
44354547

>  <Formula>
C19H35O6P

>  <Molecular Weight>
390.457000

>  <IUPAC Name>
[(Z)-6-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hex-4-enyl]phosphonic acid

>  <XlogP>
1.400

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C19H35O6P/c1-2-3-6-9-15(20)11-12-17-16(18(21)14-19(17)22)10-7-4-5-8-13-26(23,24)25/h4,7,11-12,15-22H,2-3,5-6,8-10,13-14H2,1H3,(H2,23,24,25)/b7-4-,12-11+/t15-,16+,17+,18-,19+/m0/s1

>  <InChI Key>
CORBBDSFEDXTSS-LYDKCQJDSA-N

