Mrv0541 02241201202D          

 29 28  0  0  1  0            999 V2000
   22.7599   -3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0848   -3.5475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4097   -3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4350   -3.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7345   -3.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5580   -4.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6726   -4.3568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8741   -3.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5886   -3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3030   -3.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0175   -3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320   -3.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4465   -3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1609   -3.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8754   -3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5899   -3.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3043   -3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0188   -3.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7333   -3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1622   -3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8767   -3.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5911   -3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3056   -3.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0201   -3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1102   -3.1577    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.7853   -2.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7203   -2.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5000   -3.8327    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
  2  6  1  0  0  0  0
  2  7  1  1  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
 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
  5 25  1  0  0  0  0
 26  4  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
 29 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB027919

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](O)(COCCCCCCCCCCCCCCCCCC)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H45O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h21-22H,2-20H2,1H3,(H2,23,24,25)/t21-/m1/s1

> <INCHI_KEY>
HUUYDUFSUADEJQ-OAQYLSRUSA-N

> <FORMULA>
C21H45O6P

> <MOLECULAR_WEIGHT>
424.5522

> <EXACT_MASS>
424.295375684

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.54609082960159

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-(octadecyloxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
6.228406774333334

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.532823087649438

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5070267056744795

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3931742588163853

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
114.42779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-(octadecyloxy)propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027919

> <GENERIC_NAME>
LPA(18:0e/0:0)

$$$$