53481699
  -OEChem-05302104322D

 78 77  0     1  0  0  0  0  0999 V2000
   14.1244   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -4.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.9904   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -1.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.9904   -1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9904   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3564   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3564   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6603   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2024   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6010   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0324   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4124   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8195   -2.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6664   -2.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8933   -1.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8933   -0.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0464    0.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8195   -0.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9123   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 71  1  0  0  0  0
  3 17  2  0  0  0  0
  4 22  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 22  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 18 19  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 23  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 25  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 23 28  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 26  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 29  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 30  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 29  2  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 31  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
53481699

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
493

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAACBThgAYCCAMABgCIACDSCAAAAAAgAAAICAEIAAgAEBYAgQAOQAAFoAAIAAPuyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S)-4-[(Z)-3-hydroxyoctadec-9-enoyl]oxy-4-(trimethylammonio)butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(4S)-4-[(Z)-3-hydroxy-1-oxooctadec-9-enoxy]-4-(trimethylammonio)butanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>)-4-[(<I>Z</I>)-3-hydroxyoctadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_NAME>
(4S)-4-[(Z)-3-hydroxyoctadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S)-4-[(Z)-3-oxidanyloctadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S)-4-[(Z)-3-hydroxyoctadec-9-enoyl]oxy-4-(trimethylammonio)butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H47NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)21-25(30)31-23(26(2,3)4)19-20-24(28)29/h12-13,22-23,27H,5-11,14-21H2,1-4H3/b13-12-/t22?,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ARMIMRSBKXMKOF-QXZRMERTSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
441.34542360

> <PUBCHEM_MOLECULAR_FORMULA>
C25H47NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
441.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCC(CC(=O)OC(CCC(=O)[O-])[N+](C)(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCC(CC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C)O

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.34542360

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
7  1  6
13  2  3

$$$$
