9547069
  -OEChem-05302104282D

 74 73  0     1  0  0  0  0  0999 V2000
    6.0010   -0.4050    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.3312    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    0.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -1.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -0.4050    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
   18.9914    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7235    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5895   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4555    0.0950    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
   23.3215   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1876    0.0950    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
    9.4651   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0950    0.0000 C   0  0  2  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
    4.2690   -0.4050    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
   17.6579    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8608    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7269   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5239   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9948   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3899    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5929    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4589   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2560   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1220    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3249    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1910   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9880   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8540    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0570    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9230   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7201   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4976   -0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7245    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8776    0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.4050    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
    3.8705    0.0699    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
    3.8015   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110    0.9980    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
    2.5369    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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
  2 26  1  0  0  0  0
  3 25  2  0  0  0  0
 27  4  1  6  0  0  0
  4 67  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 72  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
 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 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 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 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 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 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 28  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 70  1  0  0  0  0
 30 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9547069

> <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>
AAADcfB6OAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCCAACBThgAYCCABABxAIQACQCIAAAAAAAAAAAIEAAAADEBIAAAACAAAFEAADAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
YVYMBNSKXOXSKW-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)OCC(COP(=O)(O)OCCN)O

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

> <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>
27  4  6

$$$$
