Mrv0541 02241201202D          

 29 28  0  0  0  0            999 V2000
   10.5695   -2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2446   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9197   -2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8944   -3.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5949   -3.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4899   -3.3797    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970   -4.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4899   -2.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -3.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4554   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7410   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0265   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3120   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5976   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8830   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1686   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4541   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7396   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0252   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3107   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5962   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8817   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1672   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4528   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7383   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0238   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3094   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3094   -2.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2358   -4.2331    0.0000 O   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  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6  4  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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
  5 27  1  0  0  0  0
  2 29  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM039968

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h2-19H2,1H3,(H2,24,25,26)

> <INCHI_KEY>
GTPATKZCXDKGQS-UHFFFAOYSA-N

> <FORMULA>
C21H41O7P

> <MOLECULAR_WEIGHT>
436.5198

> <EXACT_MASS>
436.258990178

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.41520466596951

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(octadecanoyloxy)-2-oxopropoxy]phosphonic acid

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
6.1584089173333325

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.21861561241517

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1885214774916149

> <JCHEM_PKA_STRONGEST_BASIC>
-7.034611009881338

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
113.26549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stearoylglycerone phosphate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DHAP(18:0)

$$$$