LysoPC(0:0/18:2(9Z,12Z))
  Mrv1652305062021422D          

 35 34  0  0  0  0            999 V2000
   23.3644   -6.5407    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.3644   -7.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894   -6.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9038   -6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6183   -6.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328   -6.1282    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.0473   -5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7453   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9203   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6620   -6.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3644   -5.7157    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.9475   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2330   -6.5288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5185   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8041   -6.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2330   -7.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5185   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5185   -8.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8044   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0903   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3762   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6621   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9479   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2338   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5197   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8056   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9806   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2665   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5523   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7273   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0132   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2991   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5850   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8709   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1567   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  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
 10 12  1  0  0  0  0
 13 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  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   6   1  11  -1
M  END
> <DATABASE_ID>
BMDB0109698

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1

> <INCHI_KEY>
LSUXCWJOIAWGOU-FTJOPAKQSA-N

> <FORMULA>
C26H50NO7P

> <MOLECULAR_WEIGHT>
519.66

> <EXACT_MASS>
519.332489952

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
58.91070981274229

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.358036493528255

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579258211672176

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550617598182955

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983758125699806

> <JCHEM_POLAR_SURFACE_AREA>
105.12

> <JCHEM_REFRACTIVITY>
153.7089

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109698

> <GENERIC_NAME>
LysoPC(0:0/18:2(9Z,12Z))

$$$$