Mrv0541 02231222472D          

 63 62  0  0  1  0            999 V2000
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   24.1968   -8.2300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   25.6072   -8.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7865   -8.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1968   -9.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3123   -7.8229    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.7195   -8.5281    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   27.0175   -7.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7227   -7.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4279   -7.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1331   -7.8229    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.7259   -8.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.8382   -8.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9259   -7.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6404   -8.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3548   -8.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694   -7.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7838   -8.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4983   -8.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2128   -7.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9272   -8.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6417   -8.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3562   -7.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0706   -8.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4996   -7.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3575   -8.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0720   -7.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0720   -6.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1928   -9.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9073   -9.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6218   -9.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3362   -9.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0507   -9.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4796   -9.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3376   -9.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4823  -10.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2020   -8.9965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  5  1  0  0  0  0
 38 39  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61  6  1  0  0  0  0
 61 62  2  0  0  0  0
  2 63  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008746

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,26-29,32-35,38-41,50H,6-7,9,11-13,18-19,24-25,30-31,36-37,42-49H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,40-38-,41-39-/t50-/m1/s1

> <INCHI_KEY>
UNYKSWZSYYEFKA-VLXLBJJVSA-N

> <FORMULA>
C52H82NO8P

> <MOLECULAR_WEIGHT>
880.1831

> <EXACT_MASS>
879.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
100.16277302710157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
9.467482135861589

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572063925514

> <JCHEM_PKA_STRONGEST_BASIC>
-6.747572467635045

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
283.35970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.12e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008746

> <GENERIC_NAME>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z))

$$$$