136212424
  -OEChem-05302104342D

 77 76  0     1  0  0  0  0  0999 V2000
    7.7331   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.8100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.3100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1972   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8312   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8312   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.8100    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
    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
    8.5991    2.6900    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
    4.2690   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.1900    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
    3.4030   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    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
    3.4030    0.6900    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
    5.1350    3.6900    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
    3.4030    2.6900    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
    2.5369    2.1900    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
    9.8637   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872   -3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5072   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3681   -1.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1412   -0.9070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942   -1.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942   -2.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5212   -3.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681   -3.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -3.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -3.2023    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
    8.9976    3.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    3.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.7150    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
    9.0666    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    1.7150    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
    2.8660   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412    2.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212    3.2269    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
    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
    6.0010    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
    2.0000    0.8800    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
    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
    2.0000    2.5000    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
  7  1  1  1  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  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 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 11  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 16  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 18  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 21  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 22  2  0  0  0  0
 19 57  1  0  0  0  0
 20 23  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 25  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 26  2  0  0  0  0
 24 66  1  0  0  0  0
 25 28  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  1  0  0  0  0
 26 69  1  0  0  0  0
 27 30  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 31  2  0  0  0  0
 28 72  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 32  2  0  0  0  0
 30 73  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
136212424

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
606

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACBThgAYCCAMABACIACDSCAAAAAAgAAAICAEIAAgCABYAgQAHAAAFoAAYAAOsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-4-(trimethylammonio)butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(3R)-3-[(5Z,8Z,11Z,14Z)-1-oxoeicosa-5,8,11,14-tetraenoxy]-4-(trimethylammonio)butanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>)-3-[(5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>)-icosa-5,8,11,14-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_NAME>
(3R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R)-3-[(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoyl]oxy-4-(trimethylammonio)butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h9-10,12-13,15-16,18-19,25H,5-8,11,14,17,20-24H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t25-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RBFQHRALHSUPIA-JTPUQHSZSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
447.33485892

> <PUBCHEM_MOLECULAR_FORMULA>
C27H45NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
447.6

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

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

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.33485892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <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

$$$$
