Mrv0541 02231222112D          

 57 56  0  0  1  0            999 V2000
   24.0377   -7.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3325   -7.4640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6273   -7.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7429   -7.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9222   -7.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3325   -8.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4481   -7.0569    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.8552   -7.7620    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.0410   -6.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1532   -6.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8584   -7.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5636   -6.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2688   -7.0569    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.8616   -7.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9214   -6.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9739   -7.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0616   -7.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7761   -7.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4906   -7.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2050   -7.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9195   -7.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6340   -7.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3485   -7.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0630   -7.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7774   -7.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4919   -7.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2064   -7.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9208   -7.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6354   -7.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3498   -7.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0643   -7.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7788   -7.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4932   -7.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2077   -7.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2077   -6.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0429   -8.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7574   -8.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4719   -8.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1864   -8.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9008   -8.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6154   -8.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3298   -8.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0443   -8.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7588   -8.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4732   -8.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1877   -8.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9022   -8.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0456   -8.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7601   -8.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9035   -8.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6180   -8.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6180   -9.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1609   -8.2009    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  1  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  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  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  2  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  6  1  0  0  0  0
 55 56  2  0  0  0  0
  2 57  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008214

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-25,27,44H,6-7,12-13,18-19,23,26,28-43H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,24-21-,27-25-/t44-/m1/s1

> <INCHI_KEY>
ASBDJSRXIBNAIL-BIUYZDPKSA-N

> <FORMULA>
C46H78NO8P

> <MOLECULAR_WEIGHT>
804.0872

> <EXACT_MASS>
803.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.74619026410232

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
8.247756772528257

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309192927

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
251.2873000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008214

> <GENERIC_NAME>
PC(18:3(9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z))

$$$$