Mrv1572004271600122D          

 54 53  0  0  1  0            999 V2000
   12.3887    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7599    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6743    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7599    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0197    5.3329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    4.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    6.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    6.0474    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    4.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072    6.0474    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  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  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
 32 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 27  1  0  0  0  0
 35 28  1  0  0  0  0
 36 33  1  0  0  0  0
 33 37  1  6  0  0  0
 38 34  2  0  0  0  0
 39 35  2  0  0  0  0
 40 36  2  0  0  0  0
 41 36  1  0  0  0  0
 44 29  1  0  0  0  0
 44 34  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 32 47  1  1  0  0  0
 47 35  1  0  0  0  0
 48 42  1  0  0  0  0
 48 43  2  0  0  0  0
 48 45  1  0  0  0  0
 48 46  1  0  0  0  0
 49 10  1  0  0  0  0
 50 12  1  0  0  0  0
 51 13  1  0  0  0  0
 52 15  1  0  0  0  0
 32 53  1  1  0  0  0
 33 54  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM040802

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H66NO10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(39)47-32(30-45-48(42,43)46-31-33(37)36(40)41)29-44-34(38)27-25-23-21-19-17-14-12-10-8-6-4-2/h10,12-13,15,32-33H,3-9,11,14,16-31,37H2,1-2H3,(H,40,41)(H,42,43)/b12-10+,15-13+/t32-,33+/m1/s1

> <INCHI_KEY>
IJQBOHHFZKCJAZ-TVXGHQHWSA-N

> <FORMULA>
C36H66NO10P

> <MOLECULAR_WEIGHT>
703.895

> <EXACT_MASS>
703.442434327

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
81.4151197126658

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
7.880526122232606

> <ALOGPS_LOGS>
-6.61

> <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>
189.8650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
PS(14:1(9Z)/16:1(9Z))

$$$$