23687338
 OpenBabel05082101102D

 55 53  0  0  1  0  0  0  0  0999 V2000
   14.1244    4.6550    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    4.1550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.1244    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -3.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -3.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497   -0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383   -0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369    0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -3.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -3.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142    1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6044    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029    1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1803    3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 52  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  2  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  1  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 18  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 19  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 20  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  2  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
23687338

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
267

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAEBIAAQAAQAAEwAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(Z,12R)-12-hydroxyoctadec-9-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
sodium;(Z,12R)-12-hydroxy-9-octadecenoate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(<I>Z</I>,12<I>R</I>)-12-hydroxyoctadec-9-enoate

>  <PUBCHEM_IUPAC_NAME>
sodium;(Z,12R)-12-hydroxyoctadec-9-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(Z,12R)-12-oxidanyloctadec-9-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(Z,12R)-12-hydroxyoctadec-9-enoate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H34O3.Na/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/q;+1/p-1/b12-9-;/t17-;/m1./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
IJRHDFLHUATAOS-DPMBMXLASA-M

>  <PUBCHEM_EXACT_MASS>
320.232739

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H33NaO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
320.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(CC=CCCCCCCCC(=O)[O-])O.[Na+]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC[C@H](C/C=C\CCCCCCCC(=O)[O-])O.[Na+]

>  <PUBCHEM_CACTVS_TPSA>
60.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.232739

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_NONSTANDARDBOND>
1  3  7

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
7  2  6

$$$$
