9843407
  -OEChem-04262412362D

 69 67  0     1  0  0  0  0  0999 V2000
    5.7331    4.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953   13.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613   11.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1350    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    8.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    9.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    7.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632   10.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    7.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292   10.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292   11.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953   12.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1967    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    5.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851    9.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5866    8.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2753    8.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6738    9.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    7.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8078    7.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8512   10.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4526    9.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1191    7.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7206    6.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1413   10.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5398   10.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681    5.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7172   12.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3187   11.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    6.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3322   13.4049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5952    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7981    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8632    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5996    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 57  1  0  0  0  0
  2 24  1  0  0  0  0
  2 61  1  0  0  0  0
  3 24  2  0  0  0  0
  4 25  1  0  0  0  0
  4 67  1  0  0  0  0
  5 26  1  0  0  0  0
  5 68  1  0  0  0  0
  6 27  1  0  0  0  0
  6 69  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 20  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 19  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
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 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 22  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 23  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  2  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 24  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9843407

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
286

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQAAQAAFwAAJAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
glycerol;(Z)-12-hydroxyoctadec-9-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-12-hydroxy-9-octadecenoic acid;propane-1,2,3-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-12-hydroxyoctadec-9-enoic acid;propane-1,2,3-triol

> <PUBCHEM_IUPAC_NAME>
(Z)-12-hydroxyoctadec-9-enoic acid;propane-1,2,3-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-12-oxidanyloctadec-9-enoic acid;propane-1,2,3-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
glycerol;(Z)-12-hydroxyoctadec-9-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H34O3.C3H8O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;4-1-3(6)2-5/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);3-6H,1-2H2/b12-9-;

> <PUBCHEM_IUPAC_INCHIKEY>
CJJXHKDWGQADHB-MWMYENNMSA-N

> <PUBCHEM_EXACT_MASS>
390.29813906

> <PUBCHEM_MOLECULAR_FORMULA>
C21H42O6

> <PUBCHEM_MOLECULAR_WEIGHT>
390.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(CC=CCCCCCCCC(=O)O)O.C(C(CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(C/C=C\CCCCCCCC(=O)O)O.C(C(CO)O)O

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.29813906

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9  1  3

$$$$