Mrv0541 02231221002D          

 26 26  0  0  0  0            999 V2000
   19.2636  -10.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7097  -11.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8543  -11.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1159  -11.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3912  -12.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2595  -12.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1377  -11.9098    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.0237  -11.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2910  -12.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597  -12.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742  -12.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3887  -12.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1031  -12.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176  -12.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5321  -12.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2465  -12.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9610  -12.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6755  -12.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3899  -12.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1044  -12.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8189  -12.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5333  -12.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2478  -12.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9623  -12.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6767  -12.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6767  -13.3893    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
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25  5  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB024197

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC1COP(O)(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H37O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(20)23-16-18-17-24-26(21,22)25-18/h18H,2-17H2,1H3,(H,21,22)

> <INCHI_KEY>
WLYRJURLXSFXRK-UHFFFAOYSA-N

> <FORMULA>
C19H37O6P

> <MOLECULAR_WEIGHT>
392.4672

> <EXACT_MASS>
392.232775428

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.41098440676684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxy-2-oxo-1,3,2λ⁵-dioxaphospholan-4-yl)methyl hexadecanoate

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
5.855011639666667

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8399068895320578

> <JCHEM_PKA_STRONGEST_BASIC>
-7.038668785414214

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
101.20139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxy-2-oxo-1,3,2λ⁵-dioxaphospholan-4-yl)methyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024197

> <GENERIC_NAME>
CPA(16:0/0:0)

$$$$