
  Mrv0541 10241215382D          

 50 49  0  0  1  0            999 V2000
   27.8506    8.6546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506    7.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362    7.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217    7.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217    8.6546    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.5967    8.6546    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   27.2467    8.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217    9.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362    9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1336   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966    9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651    7.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651    6.5921    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   29.2796    7.8296    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
 16 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
 10 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 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
 45 47  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  CHG  2   6  -1  49  -1
M  END
> <DATABASE_ID>
M2MDB003956

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H72NO11P/c1-4-5-6-7-15-19-22-25-32(39)27-36(41)46-28-33(29-47-50(44,45)48-30-34(38)37(42)43)49-35(40)26-23-20-17-14-12-10-8-9-11-13-16-18-21-24-31(2)3/h31-34,39H,4-30,38H2,1-3H3,(H,42,43)(H,44,45)/p-2/t32?,33-,34?/m1/s1

> <INCHI_KEY>
QPZBYDGMSJKFAR-QVGGVDQBSA-L

> <FORMULA>
C37H70NO11P

> <MOLECULAR_WEIGHT>
735.9256

> <EXACT_MASS>
735.468648599

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
85.31046419160835

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.47

> <JCHEM_LOGP>
7.660577464924547

> <ALOGPS_LOGS>
-6.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1783960156382274

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991090845

> <JCHEM_PKA_STRONGEST_BASIC>
9.376603434428583

> <JCHEM_POLAR_SURFACE_AREA>
197.56999999999996

> <JCHEM_REFRACTIVITY>
203.41130000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
