53477791
  -OEChem-05302104322D

 67 66  0     1  0  0  0  0  0999 V2000
   13.2583    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.2500    0.0000 O   0  5  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
   15.8564    0.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.9904    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7224   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3564    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3564   -0.6160    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
    8.9282    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    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
   14.1244   -0.7500    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
   10.6603    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.7500    0.0000 C   0  0  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
   12.3923    2.2500    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
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5874   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4124   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0324    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8933    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6664    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8195    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8195   -0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0464   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8933   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3364   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7349   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 22  1  0  0  0  0
  2 22  2  0  0  0  0
  3 24  1  0  0  0  0
  4 24  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 15  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 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  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 16  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 24  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 47  1  0  0  0  0
 16 48  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 23  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 22  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 23 25  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
53477791

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
371

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACBThgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAACABYAgAAHAAAFIAAQAAGsyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R)-3-tetradecanoyloxy-4-(trimethylammonio)butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(3R)-3-(1-oxotetradecoxy)-4-(trimethylammonio)butanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_NAME>
(3R)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R)-3-tetradecanoyloxy-4-(trimethylammonio)butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H41NO4/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/h19H,5-18H2,1-4H3/t19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PSHXNVGSVNEJBD-LJQANCHMSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
371.30355879

> <PUBCHEM_MOLECULAR_FORMULA>
C21H41NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
371.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.30355879

> <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>
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>
7  1  5

$$$$
