
 [2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]dimethylammonium 3-carboxypropanoate monohydrate

 61 60  0  0  0  0  0  0  0  0999 V2000
    2.7467   -0.3205   -0.7809 C   0  0  0  0  0
    2.6856    0.4602   -2.0633 N   0  0  0  0  0
    3.3817    0.0720   -2.7083 H   0  0  0  0  0
    1.3245    0.3001   -2.6924 C   0  0  0  0  0
    2.9896    1.9455   -1.8868 C   0  0  0  0  0
    4.4249    2.2249   -1.3679 C   0  0  0  0  0
    5.5003    1.5897   -2.2597 C   0  0  0  0  0
    6.3992    0.6590   -1.7058 C   0  0  0  0  0
    7.4779    0.1840   -2.4507 C   0  0  0  0  0
    7.6780    0.6376   -3.7469 C   0  0  0  0  0
    6.7846    1.5275   -4.3302 C   0  0  0  0  0
    5.6931    1.9921   -3.5924 C   0  0  0  0  0
    8.7856    0.2022   -4.4100 O   0  0  0  0  0
    4.6550    3.7760   -1.1591 C   0  0  0  0  0
    6.1374    4.0955   -0.8439 C   0  0  0  0  0
    6.3839    5.5582   -0.4800 C   0  0  0  0  0
    5.4986    6.0016    0.6742 C   0  0  0  0  0
    4.0284    5.7595    0.3678 C   0  0  0  0  0
    3.7534    4.3052   -0.0179 C   0  0  0  0  0
    4.2833    4.4412   -2.3758 O   0  0  0  0  0
    0.9660    4.4656    3.1643 C   0  0  0  0  0
    0.9010    3.0694    2.5713 C   0  0  0  0  0
    0.4108    3.0108    1.1373 C   0  0  0  0  0
    0.4634    1.8472    0.6166 O   0  0  0  0  0
    0.0707    4.0878    0.5860 O   0  0  0  0  0
    1.7940    4.4572    4.4144 C   0  0  0  0  0
    1.3945    4.2903    5.5550 O   0  0  0  0  0
    3.1129    4.6093    4.1714 O   0  0  0  0  0
   -0.3539   -0.5363    0.3517 O   0  0  0  0  0
    2.1325    0.1695   -0.0295 H   0  0  0  0  0
    2.3953   -1.3379   -0.9810 H   0  0  0  0  0
    3.7835   -0.3658   -0.4520 H   0  0  0  0  0
    0.5724    0.7500   -2.0411 H   0  0  0  0  0
    1.1376   -0.7679   -2.8367 H   0  0  0  0  0
    1.3448    0.7976   -3.6661 H   0  0  0  0  0
    2.2309    2.3361   -1.2074 H   0  0  0  0  0
    2.8381    2.3977   -2.8731 H   0  0  0  0  0
    4.5162    1.7670   -0.3757 H   0  0  0  0  0
    6.3010    0.3340   -0.6728 H   0  0  0  0  0
    8.1905   -0.5081   -2.0054 H   0  0  0  0  0
    6.9384    1.8940   -5.3413 H   0  0  0  0  0
    5.0362    2.7297   -4.0512 H   0  0  0  0  0
    8.9005    0.7389   -5.2123 H   0  0  0  0  0
    6.7737    3.8781   -1.7092 H   0  0  0  0  0
    6.4808    3.4635   -0.0149 H   0  0  0  0  0
    7.4370    5.6916   -0.2070 H   0  0  0  0  0
    6.2042    6.1959   -1.3539 H   0  0  0  0  0
    5.7790    5.4539    1.5822 H   0  0  0  0  0
    5.6635    7.0653    0.8778 H   0  0  0  0  0
    3.4258    6.0228    1.2441 H   0  0  0  0  0
    3.7060    6.4267   -0.4405 H   0  0  0  0  0
    3.8816    3.6778    0.8734 H   0  0  0  0  0
    2.7017    4.2502   -0.3130 H   0  0  0  0  0
    4.3038    5.4034   -2.2231 H   0  0  0  0  0
    1.3978    5.1963    2.4707 H   0  0  0  0  0
   -0.0349    4.8341    3.4157 H   0  0  0  0  0
    0.2523    2.4379    3.1888 H   0  0  0  0  0
    1.8992    2.6095    2.5891 H   0  0  0  0  0
    3.5088    4.5641    5.0660 H   0  0  0  0  0
   -0.0859    0.4275    0.3550 H   0  0  0  0  0
   -0.8706   -0.5245    1.1779 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  4 33  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 14  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 42  1  0  0  0
 13 43  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 44  1  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 52  1  0  0  0
 19 53  1  0  0  0
 20 54  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
M  CHG  2   2   1  25  -1
M  END

>  <Chemical Name>
[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]dimethylammonium 3-carboxypropanoate monohydrate

>  <PubChem CID>
134715671

>  <Formula>
C20H33NO7

>  <Molecular Weight>
399.484000

>  <IUPAC Name>
[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]-dimethylazanium;4-hydroxy-4-oxobutanoate;hydrate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C[NH+](C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O.C(CC(=O)[O-])C(=O)O.O

>  <Isomeric SMILES>
C[NH+](C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O.C(CC(=O)[O-])C(=O)O.O

>  <InChI Std. ID>
InChI=1S/C16H25NO2.C4H6O4.H2O/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;5-3(6)1-2-4(7)8;/h6-9,15,18-19H,3-5,10-12H2,1-2H3;1-2H2,(H,5,6)(H,7,8);1H2

>  <InChI Key>
PWPDEXVGKDEKTE-UHFFFAOYSA-N

