24779476
  -OEChem-05302104302D

 87 86  0     1  0  0  0  0  0999 V2000
    6.3301   -2.3100    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -1.4440    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8301   -3.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6603    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -2.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -3.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -3.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -0.9070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6044    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    2.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6444   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2458   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2458    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6444    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    1.0000    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  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 27  1  0  0  0  0
 16  7  1  6  0  0  0
  7 74  1  0  0  0  0
  8 27  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 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 16  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 21  1  0  0  0  0
 16 53  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 20  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 24  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 26  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 27  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 29  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 28  2  0  0  0  0
 26 73  1  0  0  0  0
 28 30  1  0  0  0  0
 28 75  1  0  0  0  0
 29 31  2  0  0  0  0
 29 76  1  0  0  0  0
 30 33  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 32  1  0  0  0  0
 31 79  1  0  0  0  0
 32 36  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 33 35  2  0  0  0  0
 33 82  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 35 85  1  0  0  0  0
 36 37  2  0  0  0  0
 36 86  1  0  0  0  0
 37 87  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
24779476

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
733

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACCAACBThgAYCCAMABxCIQCDSCIAAAAAgAAAICAEIAAgDEBIAAQACAAAFgAAbAAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-1-oxoeicosa-5,8,11,14-tetraenoxy]propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-2-hydroxy-3-[(5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>)-icosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-oxidanyl-propyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R)-3-[(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoyl]oxy-2-hydroxy-propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,15-16,18-19,27,30H,5-8,11,14,17,20-26H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LAXQYRRMGGEGOH-JXRLJXCWSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
543.33248993

> <PUBCHEM_MOLECULAR_FORMULA>
C28H50NO7P

> <PUBCHEM_MOLECULAR_WEIGHT>
543.7

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

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

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
543.33248993

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <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>
16  7  6

$$$$
