24779461
  -OEChem-05302104302D

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    6.3301   -2.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -1.1340    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8301   -2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6900   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9030   -1.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -0.5970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -0.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3986   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7971    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9745    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5760    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1085    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7099   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2646    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8405    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4420    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2286    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4555    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6086    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.1900    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 31  1  0  0  0  0
  4 29  1  0  0  0  0
  4 32  1  0  0  0  0
 30  7  1  6  0  0  0
  7 81  1  0  0  0  0
  8 29  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 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  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 19  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 21  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 26  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 29  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 25  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 27  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 28  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  2  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 33  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
24779461

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACCAACBThgAYCCAMABxCIQCDSCIAAAAAgAAAICAEIAAgDEBIAAQACAAAFgAAbAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxy-propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R)-2-hydroxy-3-[(Z)-1-oxohexadec-9-enoxy]propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-3-[(<I>Z</I>)-hexadec-9-enoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-oxidanyl-propyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxy-propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3/b11-10-/t23-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LFUDDCMNKWEORN-ZXEGGCGDSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
493.31683987

> <PUBCHEM_MOLECULAR_FORMULA>
C24H48NO7P

> <PUBCHEM_MOLECULAR_WEIGHT>
493.6

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

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

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
493.31683987

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
30  7  6

$$$$
