Mrv0541 02231222132D          

 59 58  0  0  1  0            999 V2000
   24.6270   -7.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9218   -8.0139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2166   -7.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3322   -8.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5115   -8.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9218   -8.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0374   -7.6068    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.4445   -8.3120    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.6303   -6.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7425   -7.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4477   -7.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1529   -7.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8581   -7.6068    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.4509   -8.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5107   -6.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5632   -8.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6509   -8.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3654   -7.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0798   -8.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7943   -8.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5088   -7.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2233   -8.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9378   -8.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6523   -7.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3667   -8.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0812   -8.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7957   -7.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5101   -8.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2247   -8.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9391   -7.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6536   -8.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3681   -7.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0825   -8.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7970   -7.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7970   -6.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2033   -9.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178   -8.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6323   -9.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3468   -8.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0612   -9.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7757   -8.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4902   -9.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2046   -8.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9191   -9.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6336   -9.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3481   -8.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0626   -9.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7771   -8.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4915   -9.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2060   -8.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9205   -9.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6349   -8.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3494   -9.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0639   -8.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7784   -9.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4929   -8.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2073   -9.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2073  -10.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8386   -8.6233    0.0000 H   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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  5 34  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
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57  6  1  0  0  0  0
 57 58  2  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008250

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-22,26,30,32,46H,6-8,10,12-14,16,18-19,23-25,27-29,31,33-45H2,1-5H3/b11-9-,17-15-,22-20-,26-21-,32-30-/t46-/m1/s1

> <INCHI_KEY>
DJYBHEQPGXRDCL-OAUHGFOMSA-N

> <FORMULA>
C48H86NO8P

> <MOLECULAR_WEIGHT>
836.1721

> <EXACT_MASS>
835.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
100.27332470582144

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
9.860737415861585

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160265632107

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
258.25610000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008250

> <GENERIC_NAME>
PC(18:4(6Z,9Z,12Z,15Z)/22:1(13Z))

$$$$