6450015
  -OEChem-05302104282D

 75 74  0     1  0  0  0  0  0999 V2000
   11.1972   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -5.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -2.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6613   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2953   -1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2953   -3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3513   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9713   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8322   -2.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6053   -1.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7583   -1.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7583   -3.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9853   -4.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8322   -3.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2753   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6738   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  4 18  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 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 18  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 14  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  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
 17 19  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 19 20  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 21  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 24  2  0  0  0  0
 21 59  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 27  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 26  1  0  0  0  0
 24 64  1  0  0  0  0
 25 28  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 29  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 30  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 29  2  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
6450015

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACBThgAYCCAMABACIACDSCAAAAAAgAAAICAEIAAgCABYAgQAHAAAFoAAYAAOsyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-(trimethylammonio)butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(3R)-3-[(9Z,12Z)-1-oxooctadeca-9,12-dienoxy]-4-(trimethylammonio)butanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>)-3-[(9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_NAME>
(3R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-(trimethylammonio)butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/b10-9-,13-12-/t23-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MJLXQSQYKZWZCB-DQFWFXSYSA-N

> <PUBCHEM_XLOGP3_AA>
7.2

> <PUBCHEM_EXACT_MASS>
423.33485892

> <PUBCHEM_MOLECULAR_FORMULA>
C25H45NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
423.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.33485892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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

$$$$
