Mrv1572004271600312D          

 60 59  0  0  1  0            999 V2000
   19.5414   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2559   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2559   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9703   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9703   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2559   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2559   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5414   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8269   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1124   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3980   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6835   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9690   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2546   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5401   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4763   -3.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -4.2059    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.5414   -4.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6848   -4.6184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5414   -3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9703   -1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8269   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1124   -0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -4.2059    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  2  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  2  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 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  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
 34 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 29  1  0  0  0  0
 37 30  1  0  0  0  0
 38 35  1  0  0  0  0
 35 39  1  6  0  0  0
 40 36  2  0  0  0  0
 41 37  2  0  0  0  0
 42 38  2  0  0  0  0
 43 38  1  0  0  0  0
 46 31  1  0  0  0  0
 46 36  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 34 49  1  1  0  0  0
 49 37  1  0  0  0  0
 50 44  1  0  0  0  0
 50 45  2  0  0  0  0
 50 47  1  0  0  0  0
 50 48  1  0  0  0  0
 51  5  1  0  0  0  0
 52  7  1  0  0  0  0
 53 10  1  0  0  0  0
 54 11  1  0  0  0  0
 55 12  1  0  0  0  0
 56 13  1  0  0  0  0
 57 16  1  0  0  0  0
 58 17  1  0  0  0  0
 34 59  1  1  0  0  0
 35 60  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM040855

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,34-35H,3-4,6,8-9,14-15,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/b7-5+,12-10+,13-11+,17-16+/t34-,35+/m1/s1

> <INCHI_KEY>
FMGPGIMIGMLEBQ-HQEIBGEOSA-N

> <FORMULA>
C38H66NO10P

> <MOLECULAR_WEIGHT>
727.917

> <EXACT_MASS>
727.442434327

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
82.4173204828123

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]-2-[(9E)-tetradec-9-enoyloxy]propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
8.045820138899273

> <ALOGPS_LOGS>
-6.64

> <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>
201.3002000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy((2R)-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]-2-[(9E)-tetradec-9-enoyloxy]propoxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PS(18:3(9Z,12Z,15Z)/14:1(9Z))

$$$$