53480473
  -OEChem-05302104322D

 91 90  0     1  0  0  0  0  0999 V2000
    6.3301    3.1550    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    4.0210    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8301    2.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1550    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7224   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    2.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.7520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    3.7110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    4.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    4.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579   -4.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549   -4.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899   -4.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870   -4.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7645   -4.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914   -3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445   -3.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7214   -4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8689   -2.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4704   -2.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3798    2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7783    1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7783    0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3798    0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
 16  6  1  6  0  0  0
  6 70  1  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  8 27  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 16  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 21  1  0  0  0  0
 16 55  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 20  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 22  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 23  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 24  2  0  0  0  0
 23 69  1  0  0  0  0
 24 26  1  0  0  0  0
 24 71  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 29  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 28 30  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 31  2  0  0  0  0
 29 78  1  0  0  0  0
 30 33  2  0  0  0  0
 30 79  1  0  0  0  0
 31 32  1  0  0  0  0
 31 80  1  0  0  0  0
 32 36  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 34  1  0  0  0  0
 33 81  1  0  0  0  0
 34 37  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 36 38  2  0  0  0  0
 36 88  1  0  0  0  0
 37 39  2  0  0  0  0
 37 89  1  0  0  0  0
 38 90  1  0  0  0  0
 39 91  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
53480473

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
804

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACCAACBThgAYCCAMABxCIQCDSCIAAAAAgAAAICAEIAAgDEBIAAQACAAAFgAAbAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-hydroxy-propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R)-2-hydroxy-3-[(4Z,7Z,10Z,13Z,16Z)-1-oxodocosa-4,7,10,13,16-pentaenoxy]propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-3-[(4<I>Z</I>,7<I>Z</I>,10<I>Z</I>,13<I>Z</I>,16<I>Z</I>)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-oxidanyl-propyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-hydroxy-propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h9-10,12-13,15-16,18-19,21-22,29,32H,5-8,11,14,17,20,23-28H2,1-4H3/b10-9-,13-12-,16-15-,19-18-,22-21-/t29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YBUXFQUGNPBZPS-YNBHEIDWSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
569.34814000

> <PUBCHEM_MOLECULAR_FORMULA>
C30H52NO7P

> <PUBCHEM_MOLECULAR_WEIGHT>
569.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
569.34814000

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
16  6  6

$$$$
