Mrv0541 02231222242D          

 59 58  0  0  1  0            999 V2000
   21.0618   -7.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3566   -8.3577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6514   -7.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7670   -8.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9463   -8.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3566   -9.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4721   -7.9506    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.8793   -8.6558    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.0650   -7.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1773   -7.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8825   -7.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5877   -7.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2929   -7.9506    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.8857   -8.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9455   -7.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9980   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0857   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5146   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2291   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9436   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6581   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3726   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0870   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8015   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5160   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2305   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9449   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6595   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3739   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0884   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8029   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5173   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2318   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2318   -7.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670   -9.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815   -9.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4960   -9.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2104   -9.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9249   -9.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6394   -9.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3539   -9.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0684   -9.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7828   -9.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4973   -9.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2118   -9.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9262   -9.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6408   -9.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3552   -9.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0697   -9.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7842   -9.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4987   -9.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2131   -9.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9276   -9.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6421   -9.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6421  -10.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1163   -8.8394    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  1  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  1  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  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  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  2  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  6  1  0  0  0  0
 57 58  2  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008411

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,26-29,46H,6-8,10,12-13,18-19,24-25,30-45H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-/t46-/m1/s1

> <INCHI_KEY>
HSNIOYVXNMCZEB-CEFNKSEFSA-N

> <FORMULA>
C48H82NO8P

> <MOLECULAR_WEIGHT>
832.1403

> <EXACT_MASS>
831.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
98.31530104511042

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
9.136894102528252

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309216802

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
260.48930000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008411

> <GENERIC_NAME>
PC(20:3(8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z))

$$$$