22833575
  -OEChem-05302104302D

 65 64  0     1  0  0  0  0  0999 V2000
    9.7942   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.2583   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8923   -1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8923   -3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.2500    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
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4292   -2.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2023   -1.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3554   -1.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3554   -3.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5823   -4.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4292   -3.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  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 17  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 20  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
 17 22  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 21  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 20 24  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 26  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 25  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 25  2  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
22833575

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
407

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACBThgAYCCAMABACIACDSCAAAAAAgAAAICAEIAAgCABYAgQAHAAAFoAAYAAOsgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(Z)-tetradec-5-enoyl]oxy-4-(trimethylammonio)butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(Z)-1-oxotetradec-5-enoxy]-4-(trimethylammonio)butanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(<I>Z</I>)-tetradec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_NAME>
3-[(Z)-tetradec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(Z)-tetradec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(Z)-tetradec-5-enoyl]oxy-4-(trimethylammonio)butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h12-13,19H,5-11,14-18H2,1-4H3/b13-12-

> <PUBCHEM_IUPAC_INCHIKEY>
NNCBVXBBLABOCB-SEYXRHQNSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
369.28790873

> <PUBCHEM_MOLECULAR_FORMULA>
C21H39NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
369.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.28790873

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  11  3

$$$$
