24779479
  -OEChem-05302104302D

101100  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
    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
    8.9282    1.0950    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
   20.1865   -0.4050    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
   19.3205    0.0950    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
   18.4545   -0.4050    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
   17.5885    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6506   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5167    0.0950    0.0000 C   0  0  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
   25.3827   -0.4050    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
   26.2487    0.0950    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
   27.1147   -0.4050    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
    3.7320   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9808    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
    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
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8468   -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
   29.7128    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
   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
   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
   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
   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
   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
   23.1831    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3861    0.5699    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
   23.2521   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0492   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9152    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1181    0.5699    0.0000 H   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
   24.9842   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7812   -0.8799    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
   26.6472    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8502    0.5699    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
   26.7162   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5133   -0.8799    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
    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
   28.3793    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5822    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
    2.3100    0.6319    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
    1.8291   -0.9610    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
    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
   28.4483   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.2453   -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
   30.0228   -0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.2497    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.4028    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  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 32  1  0  0  0  0
  3 36  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 36  2  0  0  0  0
 37  8  1  6  0  0  0
  8101  1  0  0  0  0
  9 26  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 14  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 16  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 17  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 19  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 18  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 21  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 22  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 23  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 24  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 25  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 27  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 28  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 32  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 33  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 34  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 31 84  1  0  0  0  0
 31 85  1  0  0  0  0
 31 86  1  0  0  0  0
 32 87  1  0  0  0  0
 32 88  1  0  0  0  0
 33 35  1  0  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
 34 36  1  0  0  0  0
 34 91  1  0  0  0  0
 34 92  1  0  0  0  0
 35 93  1  0  0  0  0
 35 94  1  0  0  0  0
 35 95  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 96  1  0  0  0  0
 38 97  1  0  0  0  0
 38 98  1  0  0  0  0
 39 99  1  0  0  0  0
 39100  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
24779479

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
604

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
30

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACCAACBThgAYCCAMABxAIQACQCIAAAAAAAAAAAAEIAAADEBIAAAACAAAFAAATAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-3-docosanoyloxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R)-3-docosanoyloxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H62NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h29,32H,5-28H2,1-4H3/t29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UIINDYGXBHJQHX-GDLZYMKVSA-N

> <PUBCHEM_XLOGP3_AA>
8.8

> <PUBCHEM_EXACT_MASS>
579.42639031

> <PUBCHEM_MOLECULAR_FORMULA>
C30H62NO7P

> <PUBCHEM_MOLECULAR_WEIGHT>
579.8

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

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

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
579.42639031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
37  8  6

$$$$
