Mrv1572004271600112D          

 60 59  0  0  1  0            999 V2000
    8.0723  -11.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5039   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0723  -10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7895   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7868  -10.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7868   -9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5012   -9.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6461   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5012   -8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9316   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2157   -7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2157   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5012   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5012   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7868   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0723   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6434   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046   -7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4204   -7.0638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2158   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -6.3493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -8.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579   -7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -8.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671   -7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171   -7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -7.7783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7868   -7.7783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302   -8.1908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7868   -6.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2157   -5.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0723   -6.5408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578   -4.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -6.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079   -7.7783    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
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 14  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 36 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 31  1  0  0  0  0
 39 32  1  0  0  0  0
 40 37  1  0  0  0  0
 37 41  1  6  0  0  0
 42 38  2  0  0  0  0
 43 39  2  0  0  0  0
 44 40  2  0  0  0  0
 45 40  1  0  0  0  0
 48 33  1  0  0  0  0
 48 38  1  0  0  0  0
 49 34  1  0  0  0  0
 50 35  1  0  0  0  0
 36 51  1  6  0  0  0
 51 39  1  0  0  0  0
 52 46  1  0  0  0  0
 52 47  2  0  0  0  0
 52 49  1  0  0  0  0
 52 50  1  0  0  0  0
 53 11  1  0  0  0  0
 54 13  1  0  0  0  0
 55 16  1  0  0  0  0
 56 17  1  0  0  0  0
 57 19  1  0  0  0  0
 58 20  1  0  0  0  0
 36 59  1  6  0  0  0
 37 60  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM040796

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCC)COP(O)(=O)OC[C@]([H])(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H72NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,19-20,36-37H,3-10,12,14-15,18,21-35,41H2,1-2H3,(H,44,45)(H,46,47)/b13-11+,17-16+,20-19+/t36-,37+/m1/s1

> <INCHI_KEY>
FGWZGYGIIUCSFO-CUOYMFLJSA-N

> <FORMULA>
C40H72NO10P

> <MOLECULAR_WEIGHT>
757.987

> <EXACT_MASS>
757.48938452

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
86.810381537567

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
9.296879125565937

> <ALOGPS_LOGS>
-6.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396015655448

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787523

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
171.67999999999998

> <JCHEM_REFRACTIVITY>
209.38560000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.86e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
PS(14:0/20:3(8Z,11Z,14Z))

$$$$