90659872
  -OEChem-05302104332D

 65 64  0     1  0  0  0  0  0999 V2000
   11.5263   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9904   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6244   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6244   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.2500    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    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.7500    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
   11.5263    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.7500    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
    4.5981    0.2500    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
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    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
    2.0000    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6804   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3004   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1613   -0.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9344    0.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0874   -0.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0874   -1.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3144   -2.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1613   -2.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6044   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 17  1  0  0  0  0
  2 17  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 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  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
 18 20  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  2  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 26  1  0  0  0  0
 25 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>
90659872

> <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>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACBThgAYCCAMABACIACDSCAAAAAAgAAAICAEIAAgCABYAgQAHAAAFoAAYAAOsyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(3R)-3-[(Z)-1-oxotetradec-9-enoxy]-4-(trimethylammonio)butanoate

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R)-3-[(Z)-tetradec-9-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/h8-9,19H,5-7,10-18H2,1-4H3/b9-8-/t19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ABVVZYXTZLEOHP-OLHLWXQYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
369.28790873

> <PUBCHEM_MOLECULAR_FORMULA>
C21H39NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
369.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC/C=C\CCCCCCCC(=O)O[C@H](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>
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>
7  1  5

$$$$
