Mrv0541 02231222252D          

 53 52  0  0  1  0            999 V2000
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   21.2885   -8.1110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.1609   -7.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8755   -7.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5898   -8.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3045   -7.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0188   -7.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7334   -8.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4477   -7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1623   -7.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8767   -8.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3056   -7.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
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  7  9  2  0  0  0  0
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 51  6  1  0  0  0  0
 51 52  2  0  0  0  0
  2 53  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008427

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h13-16,19-20,22-23,26,28,40H,6-12,17-18,21,24-25,27,29-39H2,1-5H3/b15-13-,16-14-,20-19-,23-22-,28-26-/t40-/m1/s1

> <INCHI_KEY>
BMEBSYWMLXABAW-MRYWNOOGSA-N

> <FORMULA>
C42H74NO8P

> <MOLECULAR_WEIGHT>
752.0126

> <EXACT_MASS>
751.515204861

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
88.18773134955487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
7.193325425861589

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009617128

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
230.65010000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008427

> <GENERIC_NAME>
PC(20:4(5Z,8Z,11Z,14Z)/14:1(9Z))

$$$$