Mrv1652304202020552D          

 35 34  0  0  1  0            999 V2000
   25.3997   -8.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6944   -8.9424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9893   -8.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1049   -8.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2841   -8.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9393   -9.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8100   -8.5353    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.2172   -9.2405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.4029   -7.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5152   -8.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2204   -8.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9256   -8.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6308   -8.5351    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   30.3361   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2237   -9.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0379   -7.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5274   -9.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5670   -8.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8500   -8.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1329   -8.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4158   -8.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6988   -8.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9817   -8.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2646   -8.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5590   -8.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8419   -8.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248   -8.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4077   -8.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6907   -8.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9736   -8.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2565   -8.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5395   -8.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8220   -8.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1049   -8.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3874   -8.9424    0.0000 C   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
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  2 17  1  1  0  0  0
 19 18  2  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  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
  5 18  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0010408

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](O)(CO\C=C/CCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h12-13,20,22,26,28H,5-11,14-19,21,23-25H2,1-4H3/b13-12-,22-20-/t26-/m1/s1

> <INCHI_KEY>
KJUNGQXFZYMUOH-FKWLWHCOSA-N

> <FORMULA>
C26H52NO6P

> <MOLECULAR_WEIGHT>
505.6679

> <EXACT_MASS>
505.353224913

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
58.84323503640668

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-hydroxy-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.1127327911949205

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.662760003722955

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553408915809362

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4008756404462996

> <JCHEM_POLAR_SURFACE_AREA>
88.05

> <JCHEM_REFRACTIVITY>
152.9308

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-hydroxy-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010408

> <GENERIC_NAME>
LysoPC(P-18:1(9Z))

$$$$