PS(18:0/20:4(5Z,8Z,11Z,14Z))
  Mrv1652312031922342D          

 56 55  0  0  0  0            999 V2000
   18.2283   -4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5532   -4.5893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8780   -4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9034   -4.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2028   -4.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5785   -4.1995    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1887   -3.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9683   -4.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2536   -3.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9287   -4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6038   -3.8097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6037   -2.9847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3182   -4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3183   -5.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0327   -3.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5532   -5.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4884   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4884   -3.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7742   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0601   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6319   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9177   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2036   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4895   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7754   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0613   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3471   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6330   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2048   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8387   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8387   -6.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1246   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4105   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6964   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9822   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1572   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4431   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7290   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1899   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4758   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6508   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9366   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3975   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269   -5.4137    0.0000 C   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
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  6  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  6  0  0  0
  5 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  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
 36 37  2  0  0  0  0
 36 38  1  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  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  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
M  END
> <DATABASE_ID>
BMDB0012383

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,40-41H,3-10,12,14-16,18,20-21,23,25-27,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,19-17-,24-22-,30-28-/t40-,41+/m1/s1

> <INCHI_KEY>
SVOUGFFDROZBJI-DNALCEECSA-N

> <FORMULA>
C44H78NO10P

> <MOLECULAR_WEIGHT>
812.0646

> <EXACT_MASS>
811.536334233

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
95.78082566332992

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
10.71323212889938

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1783960156553372

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991784388

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850061

> <JCHEM_POLAR_SURFACE_AREA>
171.67999999999998

> <JCHEM_REFRACTIVITY>
228.90620000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy((2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012383

> <GENERIC_NAME>
PS(18:0/20:4(5Z,8Z,11Z,14Z))

$$$$