Mrv1652304202020542D          

 40 39  0  0  1  0            999 V2000
   25.3991   -8.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6939   -8.9422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9887   -8.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1043   -8.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2836   -8.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9388   -9.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8095   -8.5351    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.2166   -9.2403    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.4023   -7.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5146   -8.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2198   -8.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9249   -8.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6302   -8.5349    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   30.3354   -8.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2231   -9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0373   -7.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5268   -9.6788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2795   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9940   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8519   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7098   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4244   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5678   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4257   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1402   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5691   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5691   -7.7047    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
  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  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  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39  5  1  0  0  0  0
 39 40  2  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0010403

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,29,32H,5,8,11,14,17,20-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-/t29-/m1/s1

> <INCHI_KEY>
BIEOSECQPGGZMF-NAIWXXGBSA-N

> <FORMULA>
C30H52NO7P

> <MOLECULAR_WEIGHT>
569.7101

> <EXACT_MASS>
569.348139535

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
64.01463100543654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.050546183528256

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609236411607

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270878

> <JCHEM_PKA_STRONGEST_BASIC>
-3.404003370784481

> <JCHEM_POLAR_SURFACE_AREA>
105.12

> <JCHEM_REFRACTIVITY>
175.46270000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010403

> <GENERIC_NAME>
LysoPC(22:5(7Z,10Z,13Z,16Z,19Z))

$$$$