Mrv0541 02231221472D          

 30 29  0  0  1  0            999 V2000
    6.6311   -9.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3062  -10.1271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9813   -9.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9559  -10.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6564  -10.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8330  -10.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7184  -10.9364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514  -10.1271    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586  -11.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514   -9.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398  -10.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6935  -11.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9791  -10.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2646  -11.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5501  -10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8357  -11.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1211  -10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4067  -11.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6922  -10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9777  -11.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2633  -11.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5488  -10.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8343  -11.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1198  -10.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4053  -11.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6909  -10.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9764  -11.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619  -10.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5474  -11.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5474  -12.1442    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  1  0  0  0
  2  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8  4  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  2  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  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
  6 29  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007851

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/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-GDCKJWNLSA-N

> <FORMULA>
C21H41O7P

> <MOLECULAR_WEIGHT>
436.5198

> <EXACT_MASS>
436.258990178

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.48235792425338

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-3-hydroxy-2-[(9Z)-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>
6.345670795497992

> <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-[(9Z)-octadec-9-enoyloxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007851

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

$$$$