Mrv0541 02231222442D          

 59 58  0  0  1  0            999 V2000
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   25.3969   -8.5056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.6917   -8.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8074   -8.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9865   -8.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3969   -9.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5126   -8.0985    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.9199   -8.8038    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   27.1055   -7.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2178   -7.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9231   -8.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6283   -7.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3336   -8.0985    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   29.9263   -8.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9862   -7.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0388   -8.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6959   -8.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4105   -8.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1249   -8.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8395   -8.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5540   -8.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2686   -8.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9831   -8.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1267   -8.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8413   -8.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2703   -8.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6993   -8.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4138   -8.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5575   -8.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2719   -8.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2719   -7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5354   -9.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2499   -9.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9644   -9.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6790   -9.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6824  -10.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1862   -9.3017    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
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 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 32 33  1  0  0  0  0
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 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
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
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 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  2  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  2  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  2  0  0  0  0
  6 57  1  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008700

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-26,28,30-31,33,46H,6-7,12-13,18-19,23,27,29,32,34-45H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,25-24-,26-21-,30-28-,33-31-/t46-/m1/s1

> <INCHI_KEY>
GEWKGWYRXQABQT-NLAWDJTBSA-N

> <FORMULA>
C48H78NO8P

> <MOLECULAR_WEIGHT>
828.1086

> <EXACT_MASS>
827.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.82610206338703

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
8.413050789194921

> <ALOGPS_LOGS>
-7.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160244491599

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
262.7225000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008700

> <GENERIC_NAME>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z))

$$$$