
  Mrv0541 10241215422D          

 56 55  0  0  1  0            999 V2000
   35.8499   10.7980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499    9.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355    9.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210    9.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210   10.7980    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.5960   10.7980    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   35.2460   10.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210   11.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355   12.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355   12.8605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   34.4210   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065   12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   14.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2776   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5631   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8487   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1342   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4197   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7052   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9908   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2763   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5618   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8474   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1329   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4184   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7039   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9895   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5605   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8461   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5605   14.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499   13.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2789   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7078   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4223   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1368   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8512   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5657   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2802   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9947   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7091   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4236   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1381   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8525   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5670   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2815   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9960   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7104   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9960   12.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644    9.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644    8.7355    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   37.2789    9.9730    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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 10 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
  2 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
M  CHG  2   6  -1  55  -1
M  END
> <DATABASE_ID>
M2MDB004020

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H86NO10P/c1-38(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-42(46)52-35-40(36-53-56(50,51)54-37-41(45)44(48)49)55-43(47)34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-39(3)4/h38-41H,5-37,45H2,1-4H3,(H,48,49)(H,50,51)/p-2/t40-,41?/m1/s1

> <INCHI_KEY>
UTCODXKLFXERFJ-AXHXVYJZSA-L

> <FORMULA>
C44H84NO10P

> <MOLECULAR_WEIGHT>
818.1122

> <EXACT_MASS>
817.583284425

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
98.88922618725128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.06

> <JCHEM_LOGP>
11.845819618232607

> <ALOGPS_LOGS>
-7.28

> <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>
234.05040000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.49e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
