9547068
  -OEChem-05302104282D

 80 79  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
   18.1254   -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
   17.2594    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
   16.3933   -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
   15.5273    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
   22.4555    0.0950    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
   23.3215   -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
   24.1876    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
   25.0536   -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
   25.9196    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
   17.7269   -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
   19.3899    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6579    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2560   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7919   -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
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   15.1288    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
   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
   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
   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
   14.1938    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5861    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7890    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
   24.6551   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4521   -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
   26.2296   -0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4566    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6096    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 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 27  2  0  0  0  0
 29  4  1  6  0  0  0
  4 73  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 78  1  0  0  0  0
  9 32  1  0  0  0  0
  9 79  1  0  0  0  0
  9 80  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
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 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
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 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 22  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 24  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 25  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 26  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 27  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 28 29  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 30  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 32  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9547068

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
479

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCCAACBThgAYCCABABxAIQACQCIAAAAAAAAAAAIEAAAADEBIAAAACAAAFEAADAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic 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] octadecanoate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BBYWOYAFBUOUFP-JOCHJYFZSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
481.31683987

> <PUBCHEM_MOLECULAR_FORMULA>
C23H48NO7P

> <PUBCHEM_MOLECULAR_WEIGHT>
481.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O

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

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
481.31683987

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
29  4  6

$$$$
