Mrv1652304202020492D          

 38 37  0  0  1  0            999 V2000
   21.9438   -2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2386   -3.3878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5335   -2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6488   -3.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8284   -3.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3540   -2.9806    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.7611   -3.6858    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.9469   -2.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0590   -2.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7641   -2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4693   -2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1744   -2.9806    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   25.7673   -3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8270   -2.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8796   -3.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5402   -2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2546   -3.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9690   -2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6834   -3.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3978   -2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1122   -3.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8266   -2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5410   -3.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2555   -2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9699   -2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6843   -3.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3987   -2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1131   -3.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8275   -2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5420   -3.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2564   -2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9708   -3.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6852   -2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3996   -3.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1140   -2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1140   -2.1503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2437   -4.0264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5938   -4.0166    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  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
 35  5  1  0  0  0  0
 35 36  2  0  0  0  0
  2 37  1  1  0  0  0
  2 38  1  6  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <DATABASE_ID>
BMDB0010391

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h12-13,27,30H,5-11,14-26H2,1-4H3/b13-12-/t27-/m1/s1

> <INCHI_KEY>
YYSFWGQAKJTHRE-MEOKJUQFSA-N

> <FORMULA>
C28H56NO7P

> <MOLECULAR_WEIGHT>
549.7205

> <EXACT_MASS>
549.379439663

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
64.92123589499168

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-hydroxy-3-[(11Z)-icos-11-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.6090954801949224

> <ALOGPS_LOGS>
-6.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609236411614

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033707844772

> <JCHEM_POLAR_SURFACE_AREA>
105.11999999999999

> <JCHEM_REFRACTIVITY>
161.79430000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-hydroxy-3-[(11Z)-icos-11-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010391

> <GENERIC_NAME>
LysoPC(20:1(11Z))

$$$$