Mrv0541 02231222092D          

 61 60  0  0  1  0            999 V2000
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   21.2503   -9.5166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5452   -9.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6607   -9.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8400   -9.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2503  -10.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3659   -9.1095    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.7731   -9.8147    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.9588   -8.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0710   -8.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7762   -9.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4814   -8.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1866   -9.1095    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   11.2663   -9.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9808   -9.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6953   -9.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4097   -9.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1242   -9.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2677   -9.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4111   -9.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1255   -9.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1255   -8.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1029  -10.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8174  -10.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319  -10.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464  -10.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9608  -10.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6753  -10.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898  -10.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1042  -10.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8187  -10.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5332  -10.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0689  -10.0081    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
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 13 14  1  0  0  0  0
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 13 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
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 32 31  1  0  0  0  0
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 35 34  2  0  0  0  0
  5 34  1  0  0  0  0
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 48 49  1  0  0  0  0
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 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>
BMDB0008191

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h15,17,20-22,28,32,34,48H,6-14,16,18-19,23-27,29-31,33,35-47H2,1-5H3/b17-15-,22-20-,28-21-,34-32-/t48-/m1/s1

> <INCHI_KEY>
LQQRQYIGEYFSIG-UWESVXFQSA-N

> <FORMULA>
C50H92NO8P

> <MOLECULAR_WEIGHT>
866.2411

> <EXACT_MASS>
865.656055437

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
106.47577257993822

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
6.58

> <JCHEM_LOGP>
11.111796402528253

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160265632107

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
266.34150000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008191

> <GENERIC_NAME>
PC(18:3(6Z,9Z,12Z)/24:1(15Z))

$$$$