Mrv0541 02241203382D          

 31 30  0  0  1  0            999 V2000
   17.8190  -10.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8492   -6.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4992   -6.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6742   -5.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1046  -10.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3900  -10.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6756  -10.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9611  -10.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2466  -10.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5322  -10.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8177  -10.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1032  -10.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3887  -10.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6742  -10.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9598  -10.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2453  -10.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308  -10.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8164  -10.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6742   -7.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9598   -7.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8164   -8.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1019   -9.2355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1019  -10.0605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1462   -9.0913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6742   -6.3480    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3874  -10.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8328   -8.1085    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6578   -9.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9598   -8.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -9.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2453   -8.8230    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 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 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 23 26  1  1  0  0  0
 27 31  1  0  0  0  0
 28 31  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  2  25   1  27  -1
M  END
> <DATABASE_ID>
BMDB0012082

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H51N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h22-23,26H,5-21,24H2,1-4H3/t22-,23+/m0/s1

> <INCHI_KEY>
GSEOJHIBPQRSNH-XZOQPEGZSA-N

> <FORMULA>
C23H51N2O5P

> <MOLECULAR_WEIGHT>
466.6352

> <EXACT_MASS>
466.353559264

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
56.39202063239314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R)-2-amino-3-hydroxyoctadecyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
-0.047308685495615635

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.537794180548442

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8298530348162707

> <JCHEM_PKA_STRONGEST_BASIC>
9.732916580907874

> <JCHEM_POLAR_SURFACE_AREA>
104.84

> <JCHEM_REFRACTIVITY>
139.0956

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R)-2-amino-3-hydroxyoctadecyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012082

> <GENERIC_NAME>
LysoSM(d18:0)

$$$$