
  Mrv0541 10241215472D          

 51 51  0  0  0  0            999 V2000
   31.7249   -3.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7249   -4.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394   -5.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -4.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394   -5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -6.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -7.1151    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.9789   -7.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   -7.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394   -8.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7249   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0105   -9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2960   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2960  -10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5815   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8671   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1526   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4381   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7237   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0092   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2947   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5802   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8658   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1513   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4368   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7224   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0079   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2934   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5789   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8645   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8645  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -9.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8684   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8684   -8.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5828   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2973   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0118   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7262   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4407   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1552   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8697   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5841   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4091   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1236   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8381   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5525   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2670   -9.1776    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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 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
 45 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
M  END
> <DATABASE_ID>
M2MDB004110

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCC1CC1CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C40H77O10P/c1-4-5-25-35-29-36(35)26-21-17-15-19-23-28-40(44)50-38(33-49-51(45,46)48-31-37(42)30-41)32-47-39(43)27-22-18-14-12-10-8-6-7-9-11-13-16-20-24-34(2)3/h34-38,41-42H,4-33H2,1-3H3,(H,45,46)

> <INCHI_KEY>
ZNLKIYGIWMJQFS-UHFFFAOYSA-N

> <FORMULA>
C40H77O10P

> <MOLECULAR_WEIGHT>
749.0071

> <EXACT_MASS>
748.525435196

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
90.62136708169368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propoxy)(2,3-dihydroxypropoxy)phosphinic acid

> <ALOGPS_LOGP>
7.62

> <JCHEM_LOGP>
10.889814240666666

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <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>
202.55150000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propoxy(2,3-dihydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
