Mrv0541 02231221532D          

 52 51  0  0  1  0            999 V2000
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   15.2314  -11.3937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.6420  -11.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7544  -11.6918    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   18.0524  -10.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7576  -10.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4630  -10.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1682  -10.9866    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   20.8734  -11.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134  -10.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2573  -11.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719  -10.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6864  -11.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4011  -10.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1155  -11.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8188  -10.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5332  -11.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479  -10.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9624  -11.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6770  -10.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914  -11.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1062  -10.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1062  -10.1631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695  -12.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840  -12.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6568  -12.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 11 12  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 31 32  2  0  0  0  0
 31  5  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  2  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  2  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  2  0  0  0  0
  6 50  1  0  0  0  0
  2 52  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007940

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h14,16,20-21,39H,6-13,15,17-19,22-38H2,1-5H3/b16-14-,21-20-/t39-/m1/s1

> <INCHI_KEY>
DGBYUHHIADYUMU-UESLNCBNSA-N

> <FORMULA>
C41H78NO8P

> <MOLECULAR_WEIGHT>
744.0337

> <EXACT_MASS>
743.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
90.52968031483937

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
7.834521730861585

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
222.69930000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007940

> <GENERIC_NAME>
PC(15:0/18:2(9Z,12Z))

$$$$