Mrv0541 02231222362D          

 63 62  0  0  1  0            999 V2000
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   18.3039  -10.0764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.4194   -9.6693    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.8266  -10.3745    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   21.1246   -9.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8298   -9.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5350   -9.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2401   -9.6693    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    6.1764  -10.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8909   -9.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6053   -9.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3199  -10.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7488  -10.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6067  -10.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2999  -11.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144  -10.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1578  -10.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0636  -10.6858    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
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  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
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 28 29  1  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 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  2  0  0  0  0
 43 44  1  0  0  0  0
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 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  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61  6  1  0  0  0  0
 61 62  2  0  0  0  0
  2 63  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008583

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-23,27,29,33,35,39,41,50H,6-8,10,12-14,16,18-19,24-26,28,30-32,34,36-38,40,42-49H2,1-5H3/b11-9-,17-15-,22-20-,23-21-,29-27-,35-33-,41-39-/t50-/m1/s1

> <INCHI_KEY>
BMQZUVJDTYLGMN-FENGWBDOSA-N

> <FORMULA>
C52H90NO8P

> <MOLECULAR_WEIGHT>
888.2467

> <EXACT_MASS>
887.640405373

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
107.28369996133151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
10.915168762528252

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572063969684

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745836960692002

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
278.8933

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008583

> <GENERIC_NAME>
PC(22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$