Mrv0541 02231222282D          

 61 60  0  0  1  0            999 V2000
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   24.1102   -7.8279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4049   -7.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5207   -7.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6998   -7.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1102   -8.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2259   -7.4208    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.6331   -8.1260    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.8187   -6.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9311   -7.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6364   -7.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3416   -7.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0469   -7.4208    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.6396   -8.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6995   -6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7520   -7.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4091   -7.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1237   -7.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8381   -7.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5527   -7.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2672   -7.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9818   -7.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6963   -7.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4108   -7.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1254   -7.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8399   -7.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5545   -7.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2689   -7.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9836   -7.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6980   -7.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4126   -7.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1271   -7.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8416   -7.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5561   -7.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2707   -7.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9851   -7.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9851   -6.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3905   -8.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1051   -9.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8196   -8.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5342   -9.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2486   -8.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9632   -9.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6777   -9.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3922   -8.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1068   -9.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5359   -8.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2504   -9.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9649   -8.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6794   -9.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3940   -8.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8231   -8.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3956   -9.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3956   -9.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9584   -8.5944    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  2  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
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 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  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 36  1  0  0  0  0
 36  5  1  0  0  0  0
 36 37  2  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
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 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  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 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>
BMDB0008481

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,28,30,48H,6-8,10,12-13,18-19,24-27,29,31-47H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,23-21-,30-28-/t48-/m1/s1

> <INCHI_KEY>
SNSJLBQXDCXZOQ-HKUTVFNDSA-N

> <FORMULA>
C50H88NO8P

> <MOLECULAR_WEIGHT>
862.2094

> <EXACT_MASS>
861.624755309

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
103.958005590142

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]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>
-6.744159309193598

> <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>
BMDB0008481

> <GENERIC_NAME>
PC(20:4(8Z,11Z,14Z,17Z)/22:2(13Z,16Z))

$$$$