53480960
  -OEChem-05302104322D

 59 58  0     0  0  0  0  0  0999 V2000
    5.1350   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8733   -0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2719    0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4492    2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0507    1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5832    0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1847   -0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7394    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1379    2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3153    3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9167    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7033    3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9303    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0833    4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 19  2  0  0  0  0
  3 22  1  0  0  0  0
  3 58  1  0  0  0  0
  4 23  1  0  0  0  0
  4 59  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  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
  9 33  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 19  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  2  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53480960

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
285

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACQAAFgAALAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-hydroxy-1-(hydroxymethyl)ethyl] (Z)-hexadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-hexadecenoic acid 1,3-dihydroxypropan-2-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-dihydroxypropan-2-yl (<I>Z</I>)-hexadec-9-enoate

> <PUBCHEM_IUPAC_NAME>
1,3-dihydroxypropan-2-yl (Z)-hexadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-bis(oxidanyl)propan-2-yl (Z)-hexadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-hexadec-9-enoic acid (2-hydroxy-1-methylol-ethyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-

> <PUBCHEM_IUPAC_INCHIKEY>
CXUXMSACCLYMBI-FPLPWBNLSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
328.26135963

> <PUBCHEM_MOLECULAR_FORMULA>
C19H36O4

> <PUBCHEM_MOLECULAR_WEIGHT>
328.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC=CCCCCCCCC(=O)OC(CO)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.26135963

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
