123132011
  -OEChem-05302104332D

 70 69  0     1  0  0  0  0  0999 V2000
   14.1244    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.8564    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.5885   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2224    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2224   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  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
   11.5263    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.7500    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   -1.2500    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
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2785   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8985    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7594    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5324    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6855    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6855   -0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9124   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7594   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2024   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6010   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 23  1  0  0  0  0
  2 23  2  0  0  0  0
  3 25  1  0  0  0  0
  4 25  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 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 17  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 18  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 19  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 25  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 20  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 21  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 22  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 24  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 23  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 24 26  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
123132011

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
385

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACBThgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAACABYAgAAHAAAFIAAQAAGsyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-pentadecanoyloxy-4-(trimethylammonio)butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1-oxopentadecoxy)-4-(trimethylammonio)butanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-pentadecanoyloxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_NAME>
3-pentadecanoyloxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-pentadecanoyloxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-pentadecanoyloxy-4-(trimethylammonio)butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)27-20(18-21(24)25)19-23(2,3)4/h20H,5-19H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
MDDWQHVKSHTZTD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.2

> <PUBCHEM_EXACT_MASS>
385.31920885

> <PUBCHEM_MOLECULAR_FORMULA>
C22H43NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
385.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.31920885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  17  3

$$$$
