46907933
  -OEChem-05302104312D

 77 76  0     1  0  0  0  0  0999 V2000
   13.2583   -2.2500    0.0000 O   0  0  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
   13.2583   -5.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -2.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.9904   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7224   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3564   -1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3564   -3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -3.7500    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
   11.5263   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.7500    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
   13.2583   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    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
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -4.2500    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
    2.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    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
    2.8660    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5874   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4124   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0324   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8933   -2.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6664   -1.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8195   -1.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8195   -3.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0464   -4.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8933   -3.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3364   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7349   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.7131    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 23  1  0  0  0  0
  4 23  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 23  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 14  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 15  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 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 17  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 18  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 18 24  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 20  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 25  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 26  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 24 27  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 29  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 28  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 28  2  0  0  0  0
 27 71  1  0  0  0  0
 28 74  1  0  0  0  0
 29 30  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
46907933

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
463

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACBThgAYCCAMABACIACDSCAAAAAAgAAAICAEIAAgCABYAgQAHAAAFoAAYAAOsyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R)-3-[(Z)-octadec-9-enoyl]oxy-4-(trimethylammonio)butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H47NO4/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/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-/t23-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IPOLTUVFXFHAHI-WHIOSMTNSA-N

> <PUBCHEM_XLOGP3_AA>
7.9

> <PUBCHEM_EXACT_MASS>
425.35050898

> <PUBCHEM_MOLECULAR_FORMULA>
C25H47NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
425.6

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

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

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.35050898

> <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>
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

$$$$
