Mrv1572004261609052D          

 32 31  0  0  1  0            999 V2000
   -2.0660   -4.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -4.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -3.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168   -4.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404   -3.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -3.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -3.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -3.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264   -3.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296   -3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3532   -2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1327   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564   -2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5359   -2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1596   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4982   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9660   -1.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3423   -2.0477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9391   -2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8746   -3.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950   -3.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9928   -0.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9092   -1.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5628   -1.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692   -1.2376    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909   -2.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -4.2081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1219   -2.3178    0.0000 H   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  2  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
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 23 21  2  0  0  0  0
 27 19  1  0  0  0  0
 20 28  1  6  0  0  0
 28 21  1  0  0  0  0
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 29 26  2  0  0  0  0
 29 27  1  0  0  0  0
 30  9  1  0  0  0  0
 31 10  1  0  0  0  0
 20 32  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM037187

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=O)O[C@]([H])(CO)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)28-20(18-22)19-27-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9+/t20-/m1/s1

> <INCHI_KEY>
ZOOLJLSXNRZLDH-SQUSKLHYSA-N

> <FORMULA>
C21H41O7P

> <MOLECULAR_WEIGHT>
436.526

> <EXACT_MASS>
436.258990658

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
50.18250369044186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-3-hydroxy-2-[(9E)-octadec-9-enoyloxy]propoxy]phosphonic acid

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
5.485689521666666

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.345670795497991

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3198427043855556

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9837580757427844

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
115.29899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-hydroxy-2-[(9E)-octadec-9-enoyloxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
LPA(0:0/18:1(9Z))

$$$$