9939965
  -OEChem-05302104292D

129128  0     1  0  0  0  0  0999 V2000
   17.5885   -0.2220    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   17.5885    3.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -1.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5885   -0.2220    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.5885   -0.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    2.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   -3.2220    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.5885    2.7780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4545    2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    2.2780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3205    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186    2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6506    2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5167    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3827    2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2487    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1147    2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9808    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8468    2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865   -3.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8205   -4.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8205   -2.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7128    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5788    2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    3.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0560    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8530    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1855    1.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9220    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4511    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6540    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5201    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3171    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1831    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3861    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2521    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0492    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9152    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1181    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1119    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5104    0.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9842    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7812    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    3.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6472    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8502    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7162    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5133    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    4.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8439   -2.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2424   -3.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.3793    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5822    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4483    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.2453    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0651   -1.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6665   -1.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8765   -4.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7235   -4.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4965   -3.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2836   -3.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5105   -4.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3574   -4.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3574   -2.6660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1305   -1.8190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2836   -2.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.1113    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.3143    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.2688    1.7411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.1158    1.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.8888    2.8150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.3150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
 10  2  1  6  0  0  0
  2 98  1  0  0  0  0
  3 20  1  0  0  0  0
  4 40  1  0  0  0  0
  5 34  2  0  0  0  0
 12  8  1  6  0  0  0
  8 34  1  0  0  0  0
  8 71  1  0  0  0  0
  9 36  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 49  1  0  0  0  0
 11 13  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 20  1  0  0  0  0
 12 52  1  0  0  0  0
 13 14  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 15  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 16  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 17  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 18  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 18 19  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 19 21  1  0  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 21 26  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 72  1  0  0  0  0
 22 73  1  0  0  0  0
 23 25  1  0  0  0  0
 23 74  1  0  0  0  0
 23 75  1  0  0  0  0
 24 27  1  0  0  0  0
 24 76  1  0  0  0  0
 24 77  1  0  0  0  0
 25 28  1  0  0  0  0
 25 78  1  0  0  0  0
 25 79  1  0  0  0  0
 26 32  1  0  0  0  0
 26 80  1  0  0  0  0
 26 81  1  0  0  0  0
 27 29  1  0  0  0  0
 27 82  1  0  0  0  0
 27 83  1  0  0  0  0
 28 30  1  0  0  0  0
 28 84  1  0  0  0  0
 28 85  1  0  0  0  0
 29 31  1  0  0  0  0
 29 86  1  0  0  0  0
 29 87  1  0  0  0  0
 30 33  1  0  0  0  0
 30 88  1  0  0  0  0
 30 89  1  0  0  0  0
 31 34  1  0  0  0  0
 31 90  1  0  0  0  0
 31 91  1  0  0  0  0
 32 37  1  0  0  0  0
 32 92  1  0  0  0  0
 32 93  1  0  0  0  0
 33 35  1  0  0  0  0
 33 94  1  0  0  0  0
 33 95  1  0  0  0  0
 35 38  1  0  0  0  0
 35 96  1  0  0  0  0
 35 97  1  0  0  0  0
 36 40  1  0  0  0  0
 36 99  1  0  0  0  0
 36100  1  0  0  0  0
 37 39  1  0  0  0  0
 37101  1  0  0  0  0
 37102  1  0  0  0  0
 38 44  1  0  0  0  0
 38103  1  0  0  0  0
 38104  1  0  0  0  0
 39 45  1  0  0  0  0
 39105  1  0  0  0  0
 39106  1  0  0  0  0
 40107  1  0  0  0  0
 40108  1  0  0  0  0
 41109  1  0  0  0  0
 41110  1  0  0  0  0
 41111  1  0  0  0  0
 42112  1  0  0  0  0
 42113  1  0  0  0  0
 42114  1  0  0  0  0
 43115  1  0  0  0  0
 43116  1  0  0  0  0
 43117  1  0  0  0  0
 44 46  1  0  0  0  0
 44118  1  0  0  0  0
 44119  1  0  0  0  0
 45 47  1  0  0  0  0
 45120  1  0  0  0  0
 45121  1  0  0  0  0
 46 48  1  0  0  0  0
 46122  1  0  0  0  0
 46123  1  0  0  0  0
 47124  1  0  0  0  0
 47125  1  0  0  0  0
 47126  1  0  0  0  0
 48127  1  0  0  0  0
 48128  1  0  0  0  0
 48129  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
9939965

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
755

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
37

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCCAACDzhgAYCAAPAAxAIQAEQEIAAAAAAAAAAAIEIAAACEBIAgAAEQAAFFgCQAAGYyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3R)-2-(hexadecanoylamino)-3-hydroxy-octadecyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2S,3R)-3-hydroxy-2-(1-oxohexadecylamino)octadecyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,3<I>R</I>)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_NAME>
[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3R)-2-(hexadecanoylamino)-3-oxidanyl-octadecyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2S,3R)-3-hydroxy-2-palmitamido-octadecyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/t37-,38+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QHZIGNLCLJPLCU-QPPIDDCLSA-N

> <PUBCHEM_XLOGP3_AA>
12.8

> <PUBCHEM_EXACT_MASS>
704.58322531

> <PUBCHEM_MOLECULAR_FORMULA>
C39H81N2O6P

> <PUBCHEM_MOLECULAR_WEIGHT>
705.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC)O

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
704.58322531

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <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>
10  2  6
12  8  6

$$$$
