
  Mrv0541 08141218052D          

 34 33  0  0  0  0            999 V2000
    8.4784   -5.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2310   -6.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6526   -6.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3216   -5.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0742   -5.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7432   -5.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4958   -5.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1647   -5.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9174   -5.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5863   -5.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3389   -5.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0079   -4.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7605   -5.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4295   -4.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1821   -5.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8511   -4.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9590   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1089   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374   -4.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6942   -4.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2064   -3.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0253   -4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6037   -5.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6280   -3.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4399   -6.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1228   -2.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6873   -5.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5986   -4.9364    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.6330   -3.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7848   -3.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4468   -4.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2727   -4.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1158   -4.2674    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 22  1  0  0  0  0
 28 24  2  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34 29  1  0  0  0  0
 34 30  2  0  0  0  0
 34 31  1  0  0  0  0
 34 32  1  0  0  0  0
M  CHG  1  29  -1
M  END
> <DATABASE_ID>
M2MDB001560

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC(CO)COP([O-])(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C24H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h22-23,25-27H,2-21H2,1H3,(H,29,30)/p-1

> <INCHI_KEY>
ZYKIFISVQNGKFE-UHFFFAOYSA-M

> <FORMULA>
C24H48O9P

> <MOLECULAR_WEIGHT>
511.6063

> <EXACT_MASS>
511.303594646

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
58.19196027366934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl octadecanoate

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.905134947000001

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.593837531498309

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907783310204973

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
145.57999999999998

> <JCHEM_REFRACTIVITY>
129.79779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-hydroxypropan-2-yl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
