Mrv0541 02231222312D          

 63 62  0  0  1  0            999 V2000
   25.4226   -8.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7173   -8.6327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.0122   -8.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1277   -8.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3070   -8.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7173   -9.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8329   -8.2256    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.2401   -8.9307    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.4258   -7.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5381   -7.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2432   -8.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9485   -7.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6536   -8.2256    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   29.2465   -8.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3062   -7.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3588   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0175   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7319   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4464   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1609   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8753   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5899   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3043   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0188   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7333   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4477   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1622   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8767   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5912   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3057   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0201   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7346   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4491   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1635   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8780   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5925   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5925   -7.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5699   -9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2844   -9.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9989   -9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7134   -9.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4278   -9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1423   -9.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8568   -9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5713   -9.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2857   -9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0003   -9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7147   -9.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1437   -9.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8581   -9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5726   -9.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2871   -9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0015   -9.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7161   -9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2884   -9.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0029   -9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0029  -10.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6931   -9.3894    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  1  0  0  0  0
 35 36  1  0  0  0  0
 36  5  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  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  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  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>
BMDB0008520

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCC\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/C52H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53(3,4)5)48-58-51(54)44-42-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-23,30,32,36,38,50H,6-8,10,12-14,16,18-19,24-29,31,33-35,37,39-49H2,1-5H3/b11-9-,17-15-,22-20-,23-21-,32-30-,38-36-/t50-/m1/s1

> <INCHI_KEY>
JNSNGAGZRAXQPY-WBSLUPPMSA-N

> <FORMULA>
C52H92NO8P

> <MOLECULAR_WEIGHT>
890.2625

> <EXACT_MASS>
889.656055437

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
107.98116083735394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.78

> <JCHEM_LOGP>
11.277090419194918

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009617095

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
277.77670000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008520

> <GENERIC_NAME>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/24:1(15Z))

$$$$