Mrv0541 02231222222D          

 61 60  0  0  1  0            999 V2000
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   18.0289   -9.9782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.1444   -9.5711    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8496   -9.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2600   -9.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3304   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
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  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
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 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>
BMDB0008381

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H94NO8P/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/h21,23,28,30,34,36,48H,6-20,22,24-27,29,31-33,35,37-47H2,1-5H3/b23-21-,30-28-,36-34-/t48-/m1/s1

> <INCHI_KEY>
HEKZKFWBJQHLFR-WKEFTTMRSA-N

> <FORMULA>
C50H94NO8P

> <MOLECULAR_WEIGHT>
868.257

> <EXACT_MASS>
867.671705501

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
108.8808300191497

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.66

> <JCHEM_LOGP>
11.473718059194919

> <ALOGPS_LOGS>
-7.55

> <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>
265.22490000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008381

> <GENERIC_NAME>
PC(20:3(5Z,8Z,11Z)/22:0)

$$$$