9547071
  -OEChem-05302104282D

 78 77  0     1  0  0  0  0  0999 V2000
    6.0010   -2.7500    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.3312   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -1.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -3.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7235    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7235    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5895    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5895    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4555    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9355    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3340    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6454    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2469    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5114    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1129    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9948   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0695   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4680   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8015    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2001    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6579   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8608   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7794   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3808   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3774    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9789    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5284   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7655    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9925    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1455    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -1.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1300    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 71  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 76  1  0  0  0  0
  9 32  1  0  0  0  0
  9 77  1  0  0  0  0
  9 78  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 19  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 22  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 23  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 24  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 25  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 26  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 27  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 25  2  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 28 29  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 32  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9547071

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
517

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCCAACBThgAYCCABABxCIQCDSCIAAAAAgAAAICIEAAAgDEBIAAQACAAAFkAALAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxy-propyl] (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-octadecenoic 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] (<I>Z</I>)-octadec-9-enoate

> <PUBCHEM_IUPAC_NAME>
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-oxidanyl-propyl] (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-octadec-9-enoic acid [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxy-propyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H46NO7P/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/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PYVRVRFVLRNJLY-MZMPXXGTSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
479.30118980

> <PUBCHEM_MOLECULAR_FORMULA>
C23H46NO7P

> <PUBCHEM_MOLECULAR_WEIGHT>
479.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
479.30118980

> <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>
1

> <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

$$$$
