11005824
  -OEChem-05302104292D

 85 84  0     1  0  0  0  0  0999 V2000
    6.3301   -2.7500    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -1.8840    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8301   -3.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -3.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -4.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -3.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -2.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9311    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5326    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8439    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2424    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7099    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1085    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1085   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7099   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0651    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6665    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7235    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7235   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8985    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0515    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2785    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
 24  7  1  6  0  0  0
  7 85  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 21  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 22  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 23  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 29  2  0  0  0  0
 22 63  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 32  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 31  1  0  0  0  0
 29 73  1  0  0  0  0
 30 33  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 34  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 35  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 34  2  0  0  0  0
 33 80  1  0  0  0  0
 34 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
11005824

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
623

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACCAACBThgAYCCAMABxCIQCDSCIAAAAAgAAAICAEIAAgDEBIAAQACAAAFgAAbAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R)-2-hydroxy-3-[(9Z,12Z)-1-oxooctadeca-9,12-dienoxy]propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-2-hydroxy-3-[(9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-oxidanyl-propyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SPJFYYJXNPEZDW-FTJOPAKQSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
519.33248993

> <PUBCHEM_MOLECULAR_FORMULA>
C26H50NO7P

> <PUBCHEM_MOLECULAR_WEIGHT>
519.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
519.33248993

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
24  7  6

$$$$
