5319879
  -OEChem-05302104272D

 65 64  0     0  0  0  0  0  0999 V2000
    5.1350   -1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7394    0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1379    1.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4492    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0507    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3153    2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9167    2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8733   -0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2719   -0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6054    2.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0039    2.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5832   -0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1847   -0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1813    4.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5694    3.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7963    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9494    4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -3.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -3.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 24  1  0  0  0  0
  3 64  1  0  0  0  0
  4 25  1  0  0  0  0
  4 65  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  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 22  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 20  2  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5319879

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
311

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACQAAFgAALAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-

> <PUBCHEM_IUPAC_INCHIKEY>
UPWGQKDVAURUGE-KTKRTIGZSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
356.29265975

> <PUBCHEM_MOLECULAR_FORMULA>
C21H40O4

> <PUBCHEM_MOLECULAR_WEIGHT>
356.5

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

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

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.29265975

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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

$$$$
