Mrv0541 02231222512D          

 63 62  0  0  1  0            999 V2000
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   23.7647  -11.4515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   26.2874  -11.7495    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   26.5854  -10.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2906  -11.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9958  -10.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7010  -11.0444    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    9.4938  -11.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4752  -12.6783    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
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 11 12  1  0  0  0  0
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 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  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>
BMDB0008803

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-28-23-21-19-17-15-13-11-9-7-2/h20-23,31,33,37,39,50H,6-19,24-30,32,34-36,38,40-49H2,1-5H3/b22-20-,23-21-,33-31-,39-37-/t50-/m1/s1

> <INCHI_KEY>
FVKDZQZYIXEMHX-FSEITAAGSA-N

> <FORMULA>
C52H96NO8P

> <MOLECULAR_WEIGHT>
894.2943

> <EXACT_MASS>
893.687355565

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
111.48098338301891

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.89

> <JCHEM_LOGP>
12.000933732528255

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680168

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
275.54350000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008803

> <GENERIC_NAME>
PC(24:1(15Z)/20:3(5Z,8Z,11Z))

$$$$