11953816
  -OEChem-05302104292D

 73 72  0     1  0  0  0  0  0999 V2000
   14.9904    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.2500    0.0000 N   0  3  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
   15.8564    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4545   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0885    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0885   -0.6160    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
    9.7942    1.7500    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
   10.6603    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
   11.5263    1.7500    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
   15.8564   -0.7500    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
    5.4641    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
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    2.2500    0.0000 C   0  0  0  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
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -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
   17.1210    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3195   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7645    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6254    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3985    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5515    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5515   -0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7785   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6254   -0.9260    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
    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
    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
   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
    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
   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
    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
   16.0685   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4670   -0.6423    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
    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
   12.8598    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    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
   14.5229    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    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 24  1  0  0  0  0
  2 24  2  0  0  0  0
  3 26  1  0  0  0  0
  4 26  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 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 18  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  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 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  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 19  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 20  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 26  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 21  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 22  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 23  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 25  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 24  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 25 27  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
11953816

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
398

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACBThgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAACABYAgAAHAAAFIAAQAAGsyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XOMRRQXKHMYMOC-OAQYLSRUSA-N

> <PUBCHEM_XLOGP3_AA>
7.7

> <PUBCHEM_EXACT_MASS>
399.33485892

> <PUBCHEM_MOLECULAR_FORMULA>
C23H45NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
399.6

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

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

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.33485892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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

$$$$
