42607483
  -OEChem-05302104312D

 77 76  0     1  0  0  0  0  0999 V2000
    6.8671    0.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.1972    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7235   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5895    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4555   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3215    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1876   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0536    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5239    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7269    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5929   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3899   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8608   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6579   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2560    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4589    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9948    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3249   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1220   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9880    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1910    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0570   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8540   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7201    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9230    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7890   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5861   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3636   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5905    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7436    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 26  2  0  0  0  0
  4 29  1  0  0  0  0
 28  5  1  6  0  0  0
  5 69  1  0  0  0  0
  6 31  1  0  0  0  0
  7 75  1  0  0  0  0
 30  8  1  1  0  0  0
  8 76  1  0  0  0  0
 10 32  1  0  0  0  0
 10 77  1  0  0  0  0
 11 12  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
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  1  0  0  0  0
 21 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 25  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 27 28  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 29  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42607483

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAICCAAABxAIQACQCIAAAAAAAAAAAAEAAAABEBIAAAACQAAFAAADAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] hexadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-3-[[(2<I>S</I>)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate

> <PUBCHEM_IUPAC_NAME>
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-3-[[(2S)-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propyl] hexadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/t20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BVJSKAUUFXBDOB-LEWJYISDSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
484.28012001

> <PUBCHEM_MOLECULAR_FORMULA>
C22H45O9P

> <PUBCHEM_MOLECULAR_WEIGHT>
484.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)O

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.28012001

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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

> <PUBCHEM_BONDANNOTATIONS>
28  5  6
30  8  5

$$$$
