56927873
  -OEChem-05102414382D

 51 50  0     1  0  0  0  0  0999 V2000
   14.6613   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    0.9050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.3933   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 50  1  0  0  0  0
  2 19  1  0  0  0  0
  2 51  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  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
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
56927873

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
213

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBYAAAAAQAAFIAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,16-dihydroxyhexadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,16-dihydroxyhexadecanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,16-dihydroxyhexadecanoate

> <PUBCHEM_IUPAC_NAME>
3,16-dihydroxyhexadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,16-bis(oxidanyl)hexadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,16-dihydroxypalmitate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H32O4/c17-13-11-9-7-5-3-1-2-4-6-8-10-12-15(18)14-16(19)20/h15,17-18H,1-14H2,(H,19,20)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
ZGYXOTYZKRXDBF-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
287.22223447

> <PUBCHEM_MOLECULAR_FORMULA>
C16H31O4-

> <PUBCHEM_MOLECULAR_WEIGHT>
287.41

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCCCCCC(CC(=O)[O-])O)CCCCCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCCCCCC(CC(=O)[O-])O)CCCCCCO

> <PUBCHEM_CACTVS_TPSA>
80.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.22223447

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
16  1  3

$$$$