Mrv0541 02231222262D          

 61 60  0  0  1  0            999 V2000
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   22.5370   -6.8157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8318   -6.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9474   -6.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1266   -6.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5370   -7.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6525   -6.4086    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.0597   -7.1138    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.2454   -5.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3577   -6.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0629   -6.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7681   -6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4732   -6.4086    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.0661   -7.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1259   -5.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1784   -6.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8371   -6.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5514   -6.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2661   -6.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9804   -6.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6950   -6.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4094   -6.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1240   -6.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8383   -6.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5530   -6.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2673   -6.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9819   -6.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6962   -6.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4108   -6.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1252   -6.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8398   -6.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5541   -6.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2688   -6.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9831   -6.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6977   -6.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4120   -6.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4119   -5.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8185   -7.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5330   -8.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2475   -7.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9619   -8.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6764   -7.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3909   -8.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1053   -8.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8198   -7.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5343   -8.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9633   -7.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6778   -8.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3922   -7.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1067   -8.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8212   -7.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2502   -7.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8225   -8.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8225   -8.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2672   -7.5233    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  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
 42 43  1  0  0  0  0
 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>
BMDB0008448

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCC\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/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(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/h14-17,20-23,28,30,34,36,48H,6-13,18-19,24-27,29,31-33,35,37-47H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,30-28-,36-34-/t48-/m1/s1

> <INCHI_KEY>
BVNCECIWLNSIHB-NYVXWPRKSA-N

> <FORMULA>
C50H88NO8P

> <MOLECULAR_WEIGHT>
862.2094

> <EXACT_MASS>
861.624755309

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
103.68897766059558

> <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-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.43

> <JCHEM_LOGP>
10.38795308919492

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009617095

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
268.57470000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008448

> <GENERIC_NAME>
PC(20:4(5Z,8Z,11Z,14Z)/22:2(13Z,16Z))

$$$$