Mrv1572004271600342D          

 64 63  0  0  1  0            999 V2000
   31.8817    6.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7385    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1327    6.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4586    6.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1616    4.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7097    6.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105    4.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0356    6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5846    4.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2866    6.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3336    4.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6126    7.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0077    4.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8636    6.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7566    4.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1895    7.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2644    8.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5903    8.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8414    8.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4307    4.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7665    7.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0175    6.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1797    4.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9426    6.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8537    4.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1936    5.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6027    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1187    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2768    3.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7928    4.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0257    4.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7179    3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6998    3.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5459    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9467    4.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6448    6.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8718    3.9635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2989    7.4305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9689    3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4488    4.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7745    8.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4773    7.5054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8940    2.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5237    4.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5961    8.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4286    8.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5260    6.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4224    6.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2949    3.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2727    5.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1691    6.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1229    3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3476    6.0823    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.2117    5.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.6874    7.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4405    6.8607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0134    8.3742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1673    8.6336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6916    6.5148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2885    5.4199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5196    6.2985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6208    4.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1205    7.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
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 15 13  1  0  0  0  0
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 61 25  1  0  0  0  0
 62 27  1  0  0  0  0
 38 63  1  6  0  0  0
 39 64  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM040878

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CC([H])=C([H])C\C([H])=C(/[H])CCCC(=O)OC[C@]([H])(COP(O)(=O)OC[C@]([H])(N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,25,27,38-39H,3-10,12,14-16,19,21,23-24,26,28-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11+,18-17+,22-20+,27-25+/t38-,39+/m1/s1

> <INCHI_KEY>
YGVOIKRHQZUTHL-CSRSJEEYSA-N

> <FORMULA>
C42H74NO10P

> <MOLECULAR_WEIGHT>
784.025

> <EXACT_MASS>
783.505034585

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
90.54487265078433

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
9.824094798899381

> <ALOGPS_LOGS>
-6.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1783960156553763

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991784574

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
171.67999999999998

> <JCHEM_REFRACTIVITY>
219.7042000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.99e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
PS(20:4(5Z,8Z,11Z,14Z)/16:0)

$$$$