
  Mrv0541 10241215472D          

 54 53  0  0  0  0            999 V2000
   31.6144  -15.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144  -14.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999  -14.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855  -14.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999  -13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855  -13.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855  -12.4776    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.3605  -12.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   30.1855  -11.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999  -11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710  -10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   -9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144  -10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289  -11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7591  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7591   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4736   -8.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1881   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9025   -8.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6170   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3315   -8.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0460   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7604   -8.7651    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
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  7  9  2  0  0  0  0
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 12 35  1  0  0  0  0
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 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB004114

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H83O10P/c1-4-5-6-7-8-9-10-11-12-15-19-22-25-28-31-34-43(47)53-41(38-52-54(48,49)51-36-40(45)35-44)37-50-42(46)33-30-27-24-21-18-16-13-14-17-20-23-26-29-32-39(2)3/h11-12,39-41,44-45H,4-10,13-38H2,1-3H3,(H,48,49)/b12-11-

> <INCHI_KEY>
CLLLSMNIWXUXFQ-QXMHVHEDSA-N

> <FORMULA>
C43H83O10P

> <MOLECULAR_WEIGHT>
791.0869

> <EXACT_MASS>
790.572385388

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
97.32900435473313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,3-dihydroxypropoxy)({3-[(17-methyloctadecanoyl)oxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy})phosphinic acid

> <ALOGPS_LOGP>
8.59

> <JCHEM_LOGP>
12.640423619

> <ALOGPS_LOGS>
-6.97

> <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>
219.37810000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropoxy(3-[(17-methyloctadecanoyl)oxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
