57490012
  -OEChem-05102414072D

 68 66  0     1  0  0  0  0  0999 V2000
    6.8237    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.7331    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953   11.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    9.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1350    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    8.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    8.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953   10.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613   11.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613   12.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5273   13.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5273   14.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    3.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    3.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851    7.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5866    6.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2753    6.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6738    7.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    5.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8078    5.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8512    8.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4526    8.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    3.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1191    5.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7206    5.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1413    8.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5398    8.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7172   10.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3187    9.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8733   11.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2719   11.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4492   13.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0507   12.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7394   12.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1379   13.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1473   14.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5273   14.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9073   14.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  6  0  0  0
  2 56  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  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 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 13  1  0  0  0  0
  7 31  1  0  0  0  0
  8 14  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 17  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 20  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 21  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  2  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 22  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 23 24  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
57490012

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
312

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAEBIAAQACQAAEwAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;(Z,12R)-12-hydroxy-9-octadecenoic acid butyl ester

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(Z,12R)-12-hydroxyoctadec-9-enoic acid butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H42O3.Na/c1-3-5-7-14-17-21(23)18-15-12-10-8-9-11-13-16-19-22(24)25-20-6-4-2;/h12,15,21,23H,3-11,13-14,16-20H2,1-2H3;/q;+1/b15-12-;/t21-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
PGFBOTFIWOVQTH-OSMKWQFQSA-N

> <PUBCHEM_EXACT_MASS>
377.30316448

> <PUBCHEM_MOLECULAR_FORMULA>
C22H42NaO3+

> <PUBCHEM_MOLECULAR_WEIGHT>
377.6

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

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

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.30316448

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  2  6

$$$$