55008
  -OEChem-04262409152D

 90 89  0     1  0  0  0  0  0999 V2000
   10.6603   -0.5670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0670    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -1.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -0.2010    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8301   -1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0670    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.5885   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6506   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5167   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870   -0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899   -0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239   -1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210   -1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0560   -1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8530   -1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549   -0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579   -0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190   -0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9220   -0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880   -1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851   -1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229   -0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258   -0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4511   -0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6540   -0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5201   -1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3171   -1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -1.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -2.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    0.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1831   -0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3861   -0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2521   -1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0492   -1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    1.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    0.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8267   -1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0536   -0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2067   -0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3 26  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 34  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 20  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 21  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 26  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 25  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 27  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 30  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 74  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 33  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 34 90  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
55008

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
26

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQAACAADQDlwAaCAAMABRgAQAAAAIAAAAAAABAAAAAIAAACAAIgAAAAAAABAAAwAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(hexadecylsulfanylmethyl)-3-methoxy-propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[2-[(hexadecylthio)methyl]-3-methoxypropyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(hexadecylsulfanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_NAME>
[2-(hexadecylsulfanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(hexadecylsulfanylmethyl)-3-methoxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[(cetylthio)methyl]-3-methoxy-propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H56NO5PS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34-25-26(23-30-5)24-32-33(28,29)31-21-20-27(2,3)4/h26H,6-25H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
ODEDPKNSRBCSDO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
525.36168206

> <PUBCHEM_MOLECULAR_FORMULA>
C26H56NO5PS

> <PUBCHEM_MOLECULAR_WEIGHT>
525.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
525.36168206

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
28  32  3

$$$$