Mrv1652303132023272D          

 43 42  0  0  1  0            999 V2000
   13.4211    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    9.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.1612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.9960    7.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.7269    9.2881    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   29.5519    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   31.5848    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4098    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9921    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2776    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8487    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1342    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9908    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  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
  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  2  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  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  6  0  0  0
 21 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
 25 27  2  0  0  0  0
 25 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
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  1 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 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  CHG  2  26  -1  31   1
M  END
> <DATABASE_ID>
BMDB0063650

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC\C=C\CCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H68NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-34(37)40-31-33(36)32-42-43(38,39)41-30-29-35(2,3)4/h24-25,33,36H,5-23,26-32H2,1-4H3/b25-24+/t33-/m1/s1

> <INCHI_KEY>
HHNUOPXCCKOIPL-VTFFUMFSSA-N

> <FORMULA>
C34H68NO7P

> <MOLECULAR_WEIGHT>
633.88

> <EXACT_MASS>
633.473340047

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
78.51149525796693

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(5E)-hexacos-5-enoyloxy]-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
5.276507470194923

> <ALOGPS_LOGS>
-7.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609234867157

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136269377

> <JCHEM_PKA_STRONGEST_BASIC>
-3.404003371460023

> <JCHEM_POLAR_SURFACE_AREA>
105.12000000000002

> <JCHEM_REFRACTIVITY>
189.40029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(5E)-hexacos-5-enoyloxy]-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063650

> <GENERIC_NAME>
LysoPC(26:1(5Z))

$$$$