53480922
  -OEChem-05302104322D

 74 73  0     1  0  0  0  0  0999 V2000
    6.0010   -0.8770    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
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   10.3312    0.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -1.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -0.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -1.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5273   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7235   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5895   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4555   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3215   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3899    0.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1938    0.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1220    0.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3249    0.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    0.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    0.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1910   -1.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9880   -1.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -1.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -1.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8540    0.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0570    0.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0115   -1.4139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8585   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6315   -0.3401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -1.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    1.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6675   -0.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110    0.5260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5369   -0.2570    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  8  2  0  0  0  0
  2 25  1  0  0  0  0
 26  2  1  1  0  0  0
  3 25  2  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 67  1  0  0  0  0
  6 29  1  0  0  0  0
  7 70  1  0  0  0  0
  9 30  1  0  0  0  0
  9 73  1  0  0  0  0
  9 74  1  0  0  0  0
 10 11  1  0  0  0  0
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 14 16  1  0  0  0  0
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 15 17  1  0  0  0  0
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 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
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 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  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 25  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 24  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 30  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53480922

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCCAACBThgAYCCABABxAIQACQCIAAAAAAAAAAAIEAAAADEBIAAAACQAAFEAADAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R)-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hydroxy-ethyl] hexadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate

> <PUBCHEM_IUPAC_NAME>
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-oxidanyl-propan-2-yl] hexadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid [(1R)-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hydroxy-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CKPBBEOJHAPPBT-HXUWFJFHSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
453.28553974

> <PUBCHEM_MOLECULAR_FORMULA>
C21H44NO7P

> <PUBCHEM_MOLECULAR_WEIGHT>
453.5

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

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

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.28553974

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
26  2  5

$$$$
