
  Mrv0541 05311207182D          

 55 54  0  0  0  0            999 V2000
  -13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0604    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6315    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9170    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2316    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4881    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5171    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7736    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8026    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3447    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3737    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6592    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9448    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   11.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   10.3342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1999    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9435    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   11.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394    9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   10.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894    9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    9.6197    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644   11.0487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    7.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 39 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 40 38  1  0  0  0  0
 41 33  1  0  0  0  0
 42 34  1  0  0  0  0
 43 35  1  0  0  0  0
 39 44  1  6  0  0  0
 45 41  2  0  0  0  0
 46 42  2  0  0  0  0
 49 37  1  0  0  0  0
 49 41  1  0  0  0  0
 50 36  1  0  0  0  0
 51 38  1  0  0  0  0
 40 52  1  1  0  0  0
 52 42  1  0  0  0  0
 53 47  1  0  0  0  0
 53 48  2  0  0  0  0
 53 50  1  0  0  0  0
 53 51  1  0  0  0  0
 39 54  1  6  0  0  0
 40 55  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB001503

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H83O10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,47,48)/t39-,40+/m0/s1

> <INCHI_KEY>
OBCQBHSYJXRZTI-IOLBBIBUSA-N

> <FORMULA>
C42H83O10P

> <MOLECULAR_WEIGHT>
779.0762

> <EXACT_MASS>
778.572385388

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
97.28658180167969

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-(heptadecanoyloxy)-3-(nonadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.61

> <JCHEM_LOGP>
12.715326179333335

> <ALOGPS_LOGS>
-7.03

> <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>
213.71290000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-2-(heptadecanoyloxy)-3-(nonadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
