
  Mrv0541 10241215402D          

 52 51  0  0  1  0            999 V2000
   33.1835   10.0835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1835    9.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4690    8.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546    9.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546   10.0835    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.9296   10.0835    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   32.5796   10.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546   10.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4690   11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4690   12.1460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.7546   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   12.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3256   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3256   13.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6112   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8967   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1822   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4677   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7533   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0388   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3243   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6099   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8954   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1809   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4664   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7520   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3230   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1835   12.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8980   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8980   11.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6124   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3269   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0414   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7559   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4703   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1848   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8993   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6137   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3282   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0427   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7572   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4716   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1861   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9006   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6150   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3295   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0440   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3295   11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8980    8.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8980    8.0210    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   34.6124    9.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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
 10 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 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  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  CHG  2   6  -1  51  -1
M  END
> <DATABASE_ID>
M2MDB003982

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(N)C([O-])=O)OC(=O)CCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO10P/c1-4-5-6-7-8-9-10-15-18-21-24-27-30-38(42)48-32-36(33-49-52(46,47)50-34-37(41)40(44)45)51-39(43)31-28-25-22-19-16-13-11-12-14-17-20-23-26-29-35(2)3/h35-37H,4-34,41H2,1-3H3,(H,44,45)(H,46,47)/p-2/t36-,37?/m1/s1

> <INCHI_KEY>
XEVUXZPIWHRACC-RKROREJRSA-L

> <FORMULA>
C40H76NO10P

> <MOLECULAR_WEIGHT>
762.0059

> <EXACT_MASS>
761.520684169

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
90.62892083158222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[(2R)-2-[(17-methyloctadecanoyl)oxy]-3-(pentadecanoyloxy)propyl phosphonato]oxy}propanoate

> <ALOGPS_LOGP>
7.73

> <JCHEM_LOGP>
10.225094526899271

> <ALOGPS_LOGS>
-6.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.17839601565545

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787514

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
177.34

> <JCHEM_REFRACTIVITY>
215.69880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[(2R)-2-[(17-methyloctadecanoyl)oxy]-3-(pentadecanoyloxy)propyl phosphonato]oxy}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$
