NMPC 270-2-monopalmitin (123409)
  -OEChem-10132317242D

 61 60  0     0  0  0  0  0  0999 V2000
    5.1350    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    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
    9.4651    0.8100    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
    8.5991    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9948    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6579    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8608    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7269    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5239    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3014    0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5284    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6814    1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3 22  1  0  0  0  0
  3 60  1  0  0  0  0
  4 23  1  0  0  0  0
  4 61  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 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  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  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123409

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
252

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAABEBIAAAACQAAFAAADAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-hydroxy-1-(hydroxymethyl)ethyl] hexadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid 1,3-dihydroxypropan-2-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-dihydroxypropan-2-yl hexadecanoate

> <PUBCHEM_IUPAC_NAME>
1,3-dihydroxypropan-2-yl hexadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-bis(oxidanyl)propan-2-yl hexadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid (2-hydroxy-1-methylol-ethyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,20-21H,2-17H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BBNYCLAREVXOSG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
330.27700969

> <PUBCHEM_MOLECULAR_FORMULA>
C19H38O4

> <PUBCHEM_MOLECULAR_WEIGHT>
330.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OC(CO)CO

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.27700969

> <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>
0

> <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

$$$$
