Mrv0541 10241215472D          

 52 51  0  0  0  0            999 V2000
   34.6124    6.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6124    7.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8980    8.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1835    7.6085    0.0000 O   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
   33.1835    9.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1835   10.0835    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.3585   10.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0085   10.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1835   10.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8980   11.3210    0.0000 C   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
   33.1835   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4690   12.1460    0.0000 O   0  0  0  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
   31.7546   13.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   12.1460    0.0000 C   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
   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
   19.6086   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3230   13.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6124   12.5585    0.0000 O   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
   35.3269   11.3210    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 35  1  0  0  0  0
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 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
M  END
> <DATABASE_ID>
M2MDB004111

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C41H81O10P/c1-4-5-6-7-8-9-10-12-17-20-23-26-29-32-41(45)51-39(36-50-52(46,47)49-34-38(43)33-42)35-48-40(44)31-28-25-22-19-16-14-11-13-15-18-21-24-27-30-37(2)3/h37-39,42-43H,4-36H2,1-3H3,(H,46,47)

> <INCHI_KEY>
VCZTWEXHMLNZIF-UHFFFAOYSA-N

> <FORMULA>
C41H81O10P

> <MOLECULAR_WEIGHT>
765.0496

> <EXACT_MASS>
764.556735324

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
94.52611204988332

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,3-dihydroxypropoxy)[2-(hexadecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.19

> <JCHEM_LOGP>
12.113207945666666

> <ALOGPS_LOGS>
-6.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
209.05950000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropoxy(2-(hexadecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23721

> <GENERIC_NAME>
PG(19:iso/16:0)

$$$$