Mrv0541 02231222292D          

 61 60  0  0  1  0            999 V2000
   25.0199   -7.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3146   -8.3184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6095   -7.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7250   -8.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9043   -8.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3146   -9.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4302   -7.9113    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.8374   -8.6165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.0231   -7.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1354   -7.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8405   -7.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5458   -7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2509   -7.9113    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.8437   -8.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9035   -7.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9561   -8.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6148   -8.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3292   -7.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0437   -8.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7582   -8.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4726   -7.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1872   -8.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9016   -8.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6161   -7.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3306   -8.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0450   -8.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7595   -7.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4740   -8.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1885   -8.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9030   -7.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6174   -8.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3319   -7.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0464   -8.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7608   -7.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4753   -8.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1898   -7.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1898   -7.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5961   -9.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3107   -9.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0251   -9.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7396   -9.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4541   -9.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1685   -9.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8830   -9.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5975   -9.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3120   -9.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0265   -9.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7410   -9.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4554   -9.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1699   -9.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8844   -9.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5988   -9.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3133   -9.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0278   -9.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7423   -9.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4568   -9.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1712   -9.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8857   -9.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6002   -9.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6002  -10.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0547   -8.9670    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  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  1  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  2  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  6  1  0  0  0  0
 59 60  2  0  0  0  0
  2 61  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008482

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,25,27-28,30-31,33,48H,6-8,10,12-13,18-19,24,26,29,32,34-47H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,23-21-,27-25-,30-28-,33-31-/t48-/m1/s1

> <INCHI_KEY>
UNMRLNPWTKODJB-QRAVRUNZSA-N

> <FORMULA>
C50H84NO8P

> <MOLECULAR_WEIGHT>
858.1776

> <EXACT_MASS>
857.593455181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
101.05407865303815

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
9.664109775861585

> <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>
-6.744159316084171

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
270.8079000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008482

> <GENERIC_NAME>
PC(20:4(8Z,11Z,14Z,17Z)/22:4(7Z,10Z,13Z,16Z))

$$$$