Mrv1652304052008232D          

 35 34  0  0  1  0            999 V2000
   18.2161   -5.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5108   -5.6658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8056   -5.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9212   -5.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1004   -5.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7557   -6.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6264   -5.2586    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.0336   -5.9638    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.2194   -4.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3317   -4.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0368   -5.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7420   -4.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4473   -5.2584    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.1525   -5.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0401   -5.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8544   -4.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3438   -6.4024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3834   -5.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6663   -5.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9492   -5.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2321   -5.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5151   -5.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7980   -5.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0809   -5.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3753   -5.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6582   -5.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9411   -5.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2240   -5.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070   -5.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7895   -5.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724   -5.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549   -5.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432   -5.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261   -5.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -5.2392    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
  5 18  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  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0096707

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H54NO6P/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/h20,22,26,28H,5-19,21,23-25H2,1-4H3/b22-20-/t26-/m1/s1

> <INCHI_KEY>
WBOMIOWRFSPZMC-AYICAFKVSA-N

> <FORMULA>
C26H54NO6P

> <MOLECULAR_WEIGHT>
507.6838

> <EXACT_MASS>
507.368874977

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
60.23337302010333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-hydroxy-3-[(1Z)-octadec-1-en-1-yloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.474654447861587

> <ALOGPS_LOGS>
-6.39

> <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>
151.8142

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-hydroxy-3-[(1Z)-octadec-1-en-1-yloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096707

> <GENERIC_NAME>
LysoPC(P-18:0/0:0)

$$$$