Mrv1572004261611282D          

 77 76  0  0  1  0            999 V2000
    7.7760   -4.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    3.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086    3.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -4.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437   -3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023    1.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878   -2.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787    2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7114   -2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4910   -2.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6469   -3.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314    3.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4264   -3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923    3.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0501   -2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8296   -3.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4533   -2.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2974   -1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9210   -1.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277    2.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7651   -0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9855   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073    2.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8296    0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632    1.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0501    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    1.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4264    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6469    0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0232    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    2.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2168   -0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814    0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373   -0.2700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6200   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341   -0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    2.8258    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7760   -1.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5593    2.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5932    2.7004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8405    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9390    1.7344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050    1.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137   -0.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    1.8903    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819    1.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991    1.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1146   -1.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668    4.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0232   -3.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755    2.4304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8942   -2.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    4.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9855   -4.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5178   -1.6203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7005   -1.6203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    2.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3619   -0.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4533    1.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    1.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5823   -0.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4910    1.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    0.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 21  2  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 26  1  0  0  0  0
 30 28  2  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  2  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  2  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 43 42  1  0  0  0  0
 46 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 40  1  0  0  0  0
 48 41  1  0  0  0  0
 49  3  1  0  0  0  0
 49  4  1  0  0  0  0
 49  5  1  0  0  0  0
 49 42  1  0  0  0  0
 50 47  2  0  0  0  0
 51 48  2  0  0  0  0
 54 44  1  0  0  0  0
 54 47  1  0  0  0  0
 55 43  1  0  0  0  0
 56 45  1  0  0  0  0
 46 57  1  6  0  0  0
 57 48  1  0  0  0  0
 58 52  2  0  0  0  0
 58 53  1  0  0  0  0
 58 55  1  0  0  0  0
 58 56  1  0  0  0  0
 59  9  1  0  0  0  0
 60 11  1  0  0  0  0
 61 14  1  0  0  0  0
 62 15  1  0  0  0  0
 63 16  1  0  0  0  0
 64 17  1  0  0  0  0
 65 20  1  0  0  0  0
 66 21  1  0  0  0  0
 67 22  1  0  0  0  0
 68 24  1  0  0  0  0
 69 25  1  0  0  0  0
 70 26  1  0  0  0  0
 71 28  1  0  0  0  0
 72 30  1  0  0  0  0
 73 31  1  0  0  0  0
 74 33  1  0  0  0  0
 75 34  1  0  0  0  0
 76 36  1  0  0  0  0
 46 77  1  6  0  0  0
M  CHG  2  49   1  53  -1
M  END
> <DATABASE_ID>
CHEM037987

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC(=O)O[C@]([H])(COC(=O)CC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C48H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-22,24-26,28,30-31,33-34,36,46H,6-8,10,12-13,18-19,23,27,29,32,35,37-45H2,1-5H3/b11-9+,16-14+,17-15+,22-20+,25-24+,26-21+,30-28+,33-31+,36-34+/t46-/m1/s1

> <INCHI_KEY>
GEDVHGKOQCAASY-HXXWGZOZSA-N

> <FORMULA>
C48H78NO8P

> <MOLECULAR_WEIGHT>
828.125

> <EXACT_MASS>
827.546505474

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
96.19837417376627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
8.413050789194921

> <ALOGPS_LOGS>
-7.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.855057206442499

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745889043482198

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
262.7225000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:4(6Z,9Z,12Z,15Z))

$$$$