460604
  -OEChem-01171415232D

 77 76  0     1  0  0  0  0  0999 V2000
    6.3301   -0.4050    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    0.4610    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8301   -1.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.7224   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7942   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0560   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8530   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9220    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -0.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -1.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    0.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4511    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6540    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5201   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3171   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0946   -0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3215    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4746    0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 24  1  0  0  0  0
  3 28  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 28  2  0  0  0  0
 29  6  1  6  0  0  0
  6 77  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 24  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 23  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 22  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 51  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 25  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 26  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 27  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 28  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
460604

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
489

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACCAACBThgAYCCAMABxAIQACQCIAAAAAAAAAAAAEIAAADEBIAAAACAAAFAAATAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-2-hydroxy-3-tetradecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R)-2-hydroxy-3-(1-oxotetradecoxy)propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-2-oxidanyl-3-tetradecanoyloxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R)-2-hydroxy-3-tetradecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VXUOFDJKYGDUJI-OAQYLSRUSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
467.301189

> <PUBCHEM_MOLECULAR_FORMULA>
C22H46NO7P

> <PUBCHEM_MOLECULAR_WEIGHT>
467.576902

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

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

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.301189

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
29  6  6

$$$$
