Mrv0541 02231222402D          

 63 62  0  0  1  0            999 V2000
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   20.5137   -8.1711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   23.0364   -8.4692    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   23.3344   -7.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7448   -7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3862   -8.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1007   -7.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6545   -9.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2439   -8.8688    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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 11 12  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
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 22 23  2  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 38  5  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 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 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>
BMDB0008645

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H92NO8P/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/h14-17,20-23,26,28,32,34,50H,6-13,18-19,24-25,27,29-31,33,35-49H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,28-26-,34-32-/t50-/m1/s1

> <INCHI_KEY>
ULZTUOADIOKOKC-YULNPZPOSA-N

> <FORMULA>
C52H92NO8P

> <MOLECULAR_WEIGHT>
890.2625

> <EXACT_MASS>
889.656055437

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
107.99775414911144

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.68

> <JCHEM_LOGP>
11.277090419194918

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316269899

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
277.77670000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008645

> <GENERIC_NAME>
PC(22:4(7Z,10Z,13Z,16Z)/22:2(13Z,16Z))

$$$$