Mrv0541 02231222392D          

 61 60  0  0  1  0            999 V2000
   25.3047   -7.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5995   -7.8273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8943   -7.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0099   -7.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1892   -7.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5995   -8.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7150   -7.4202    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.1222   -8.1254    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.3079   -6.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4202   -7.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1254   -7.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8306   -7.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5358   -7.4202    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   29.1286   -8.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1884   -6.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2409   -7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4707   -7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1852   -7.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8997   -7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6141   -7.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3286   -7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0431   -7.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7575   -7.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4720   -7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1865   -7.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9010   -7.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6155   -7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3299   -7.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0444   -7.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7589   -7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4733   -7.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1878   -7.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9023   -7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6168   -7.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3313   -7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0458   -7.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7602   -7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4747   -7.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4747   -6.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3099   -8.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0243   -9.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7389   -8.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4533   -9.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1679   -8.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8822   -9.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5968   -9.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3111   -8.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0258   -9.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7401   -9.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4547   -8.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1691   -9.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8837   -8.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5980   -9.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3126   -8.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0270   -9.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7416   -8.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4560   -9.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1706   -8.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8849   -9.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8847   -9.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5065   -8.4760    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
 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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  5  1  0  0  0  0
 38 39  2  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  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  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 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59  6  1  0  0  0  0
 59 60  2  0  0  0  0
  2 61  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008637

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,25,27,30,32,48H,6-13,18-19,24,26,28-29,31,33-47H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,27-25-,32-30-/t48-/m1/s1

> <INCHI_KEY>
DSVRMAGYENFTLY-GDDYDVMSSA-N

> <FORMULA>
C50H88NO8P

> <MOLECULAR_WEIGHT>
862.2094

> <EXACT_MASS>
861.624755309

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
103.73595932831162

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.40

> <JCHEM_LOGP>
10.38795308919492

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316269899

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
268.57470000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008637

> <GENERIC_NAME>
PC(22:4(7Z,10Z,13Z,16Z)/20:2(11Z,14Z))

$$$$