71464594
  -OEChem-05302104322D

 81 80  0     1  0  0  0  0  0999 V2000
    9.4651   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.8100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.3100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.9292   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5632   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5632   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6192   -3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1002   -1.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8732   -0.9070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0263   -1.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0263   -2.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2532   -3.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1002   -3.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432   -3.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417   -3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    2.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    3.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    3.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    2.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    4.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    3.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    3.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    4.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  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 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 11  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 15  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  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
 16 17  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 18  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 19  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 20  2  0  0  0  0
 19 59  1  0  0  0  0
 20 21  1  0  0  0  0
 20 60  1  0  0  0  0
 21 22  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 23  2  0  0  0  0
 22 63  1  0  0  0  0
 23 24  1  0  0  0  0
 23 64  1  0  0  0  0
 24 25  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 26  2  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 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 30  2  0  0  0  0
 28 71  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 33  2  0  0  0  0
 31 75  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
71464594

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
675

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACBThgAYCCAMABACIACDSCAAAAAAgAAAICAEIAAgCABYAgQAHAAAFoAAYAAOsyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-4-(trimethylammonio)butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(7Z,10Z,13Z,16Z,19Z)-1-oxodocosa-7,10,13,16,19-pentaenoxy]-4-(trimethylammonio)butanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(7<I>Z</I>,10<I>Z</I>,13<I>Z</I>,16<I>Z</I>,19<I>Z</I>)-docosa-7,10,13,16,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_NAME>
3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-4-(trimethylammonio)butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-7,9-10,12-13,15-16,18-19,27H,5,8,11,14,17,20-26H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-

> <PUBCHEM_IUPAC_INCHIKEY>
MJPIXACTUMSGGI-WMPRHZDHSA-N

> <PUBCHEM_XLOGP3_AA>
7.3

> <PUBCHEM_EXACT_MASS>
473.35050898

> <PUBCHEM_MOLECULAR_FORMULA>
C29H47NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
473.7

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
473.35050898

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <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  11  3

$$$$
